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3-[4-(4-bromophenyl)phenyl]tetralin-1-ol
3-[4-(4-bromophenyl)phenyl]tetralin-1-ol ID: AN-40190
CAS:56181-82-9
Supplier:AN PharmaTech Co Ltd

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SMILES:Brc1ccc(c2ccc(C3CC(O)c4c(C3)cccc4)cc2)cc1	92048
FORMULA: C22H19BrO
MASS: 379.2897
EXACT MASS: 378.0619272
INTERATOMIC DISTANCES

             Br   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   O   2    9.1651     0.0000 
   C   3    7.0000     2.6457     0.0000 
   C   4    7.5499     1.7320     1.0000     0.0000 
   C   5    7.5498     3.0000     1.0000     1.7320     0.0000 
   C   6    8.5440     1.0000     1.7320     1.0000     2.0000     0.0000 
   C   7    8.5440     2.6457     1.7320     2.0000     1.0000     1.7320 
   C   8    9.0000     1.7320     2.0000     1.7320     1.7320     1.0000 
   C   9    6.0000     3.4641     1.0000     1.7320     1.7320     2.6457 
   C  10    9.1803     3.5081     2.6799     3.0416     1.7603     2.6903 
   C  11   10.0416     2.0073     3.0416     2.6799     2.6903     1.7603 
   C  12    5.5678     4.3589     1.7320     2.6457     2.0000     3.4641 
   C  13    5.5677     3.6056     1.7321     2.0000     2.6458     3.0000 
   C  14   10.2056     3.6691     3.5321     3.6766     2.7087     3.0693 
   C  15   10.6060     3.0489     3.6766     3.5321     3.0693     2.7087 
   C  16    4.5826     5.1962     2.6458     3.4641     3.0000     4.3589 
   C  17    4.5826     4.5826     2.6458     3.0000     3.4641     4.0000 
   C  18    4.0000     5.2915     3.0000     3.6056     3.6055     4.5826 
   C  19    3.0000     6.2450     4.0000     4.5826     4.5826     5.5677 
   C  20    2.6458     7.0000     4.5826     5.2915     5.0000     6.2450 
   C  21    2.6457     6.5575     4.5826     5.0001     5.2915     6.0000 
   C  22    1.7320     7.9373     5.5678     6.2450     6.0000     7.2111 
   C  23    1.7320     7.5499     5.5678     6.0000     6.2450     7.0000 
   C  24    1.0000     8.1854     6.0000     6.5575     6.5575     7.5499 
   H  25    6.7115     3.2380     0.6200     1.6200     0.8743     2.2901 
   H  26    7.0009     2.1829     1.0812     0.6200     2.0295     1.5968 
   H  27    7.7496     1.4156     1.5967     0.6200     2.3451     1.0813 
   H  28    7.7496     3.4977     1.5967     2.3450     0.6199     2.5068 
   H  29    7.0009     3.4977     1.0812     2.0295     0.6199     2.5068 
   H  30    9.1610     0.8743     2.2900     1.6199     2.3716     0.6200 
   H  31    8.9923     4.0532     2.8620     3.3912     1.8710     3.1811 
   H  32   10.3602     1.7865     3.3912     2.8620     3.1811     1.8710 
   H  33    5.9770     4.4726     1.8397     2.8292     1.7732     3.5191 
   H  34    5.9770     3.2069     1.8397     1.7733     2.8292     2.7431 
   H  35    8.9814     0.6200     2.8292     1.8397     3.3533     1.4158 
   H  36   10.6135     4.2751     4.0814     4.2806     3.2062     3.6893 
   H  37   11.2238     3.4079     4.2806     4.0814     3.6893     3.2062 
   H  38    4.4186     5.7415     3.1408     4.0131     3.3533     4.8708 
   H  39    4.4187     4.8212     3.1408     3.3533     4.0130     4.3433 
   H  40    3.1408     6.9386     4.4187     5.2100     4.7206     6.1257 
   H  41    3.1407     6.1988     4.4187     4.7207     5.2101     5.7153 
   H  42    1.8396     8.4158     5.9770     6.7056     6.3328     7.6541 
   H  43    1.8397     7.8169     5.9770     6.3328     6.7055     7.3297 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    2.6457     2.9999     0.0000 
   C  10    1.0417     1.7761     3.4922     0.0000 
   C  11    1.7761     1.0417     4.0415     2.0694     0.0000 
   C  12    2.9999     3.6055     1.0000     3.6230     4.6264     0.0000 
   C  13    3.4641     3.6055     1.0001     4.3908     4.6204     1.7321 
   C  14    1.8001     2.0693     4.4240     1.0416     1.8001     4.6401 
   C  15    2.0693     1.8001     4.6535     1.8001     1.0416     5.0692 
   C  16    4.0000     4.5826     1.7321     4.5978     5.6113     1.0001 
   C  17    4.3589     4.5826     1.7321     5.2242     5.6064     2.0000 
   C  18    4.5826     5.0000     2.0000     5.3125     6.0416     1.7321 
   C  19    5.5677     6.0000     3.0000     6.2639     7.0415     2.6458 
   C  20    6.0000     6.5574     3.6056     6.5702     7.5929     3.0000 
   C  21    6.2450     6.5575     3.6056     7.0229     7.5893     3.4642 
   C  22    7.0000     7.5499     4.5827     7.5619     8.5870     4.0001 
   C  23    7.2111     7.5498     4.5826     7.9583     8.5838     4.3590 
   C  24    7.5498     8.0000     5.0001     8.2015     9.0416     4.5826 
   H  25    1.8396     2.3715     0.8743     2.6274     3.3969     1.2346 
   H  26    2.5068     2.3451     1.4155     3.5372     3.2997     2.4059 
   H  27    2.5068     2.0295     2.1828     3.5409     2.8385     3.1512 
   H  28    1.0812     2.0295     2.1828     1.4309     2.8551     2.1943 
   H  29    1.5967     2.3450     1.4155     2.2029     3.3102     1.4332 
   H  30    1.8397     0.8743     3.2379     2.6445     1.2537     4.0130 
   H  31    1.4559     2.3300     3.5457     0.6199     2.6893     3.5019 
   H  32    2.3300     1.4559     4.3807     2.6893     0.6199     5.0497 
   H  33    2.7430     3.4849     1.4158     3.2185     4.4631     0.6200 
   H  34    3.5191     3.4849     1.4158     4.5085     4.4531     2.2901 
   H  35    3.1407     2.2900     3.5191     4.0574     2.6272     4.4726 
   H  36    2.3594     2.6893     4.9366     1.4559     2.3594     5.0700 
   H  37    2.6893     2.3594     5.2633     2.3594     1.4559     5.6893 
   H  38    4.3433     5.0104     2.2901     4.8313     6.0212     1.4158 
   H  39    4.8707     5.0104     2.2901     5.7713     6.0136     2.6200 
   H  40    5.7153     6.3470     3.4849     6.2081     7.3695     2.7431 
   H  41    6.1257     6.3470     3.4850     6.9648     7.3634     3.5192 
   H  42    7.3297     7.9350     5.0105     7.8258     8.9646     4.3434 
   H  43    7.6540     7.9350     5.0105     8.4386     8.9595     4.8708 

              C  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    5.2641     0.0000 
   C  15    5.3622     1.0416     0.0000 
   C  16    2.0000     5.6239     6.0693     0.0000 
   C  17    1.0000     6.1488     6.3159     1.7320     0.0000 
   C  18    1.7320     6.3060     6.6282     1.0000     1.0000     0.0000 
   C  19    2.6457     7.2707     7.6204     1.7320     1.7320     1.0000 
   C  20    3.4641     7.6040     8.0692     2.0000     2.6457     1.7320 
   C  21    3.0000     8.0001     8.2564     2.6458     2.0000     1.7321 
   C  22    4.3589     8.5976     9.0693     3.0000     3.4641     2.6458 
   C  23    4.0000     8.9498     9.2362     3.4641     3.0000     2.6458 
   C  24    4.5826     9.2226     9.6098     3.6055     3.6056     3.0000 
   H  25    1.8397     3.5825     3.8945     2.2146     2.6009     2.7431 
   H  26    1.4332     4.2420     4.1446     3.1021     2.4267     3.1102 
   H  27    2.1943     4.0730     3.7860     3.8917     3.1671     3.8981 
   H  28    3.1512     2.4601     3.0207     3.1671     3.8917     3.8981 
   H  29    2.4060     3.2096     3.6570     2.4267     3.1022     3.1102 
   H  30    3.6200     2.8080     2.2707     4.9340     4.6200     5.1927 
   H  31    4.5015     1.4558     2.3593     4.4323     5.2578     5.2283 
   H  32    4.8552     2.3593     1.4558     6.0159     5.8535     6.3696 
   H  33    2.2901     4.2555     4.7876     1.4158     2.6200     2.2901 
   H  34    0.6200     5.3030     5.2793     2.6200     1.4158     2.2901 
   H  35    3.4849     4.2746     3.6688     5.2330     4.4187     5.2100 
   H  36    5.8094     0.6201     1.4559     6.0347     6.6680     6.7673 
   H  37    5.9511     1.4559     0.6201     6.6893     6.9133     7.2429 
   H  38    2.6200     5.8708     6.4005     0.6200     2.2901     1.4158 
   H  39    1.4157     6.6691     6.7761     2.2900     0.6200     1.4158 
   H  40    3.5191     7.2485     7.7767     1.7732     2.8292     1.8397 
   H  41    2.7431     7.9090     8.0887     2.8292     1.7733     1.8397 
   H  42    4.8708     8.8667     9.3937     3.3533     4.0131     3.1408 
   H  43    4.3433     9.4143     9.6535     4.0130     3.3533     3.1408 

              C  19      C  20      C  21      C  22      C  23      C  24
              ------------------------------------------------------------------
   C  19    0.0000 
   C  20    1.0000     0.0000 
   C  21    1.0001     1.7321     0.0000 
   C  22    1.7321     1.0001     2.0000     0.0000 
   C  23    1.7321     2.0000     1.0000     1.7320     0.0000 
   C  24    2.0000     1.7321     1.7320     1.0000     1.0000     0.0000 
   H  25    3.7289     4.2029     4.4187     5.2005     5.3763     5.7153 
   H  26    4.0630     4.8262     4.4225     5.7557     5.4215     6.0148 
   H  27    4.8384     5.6192     5.1440     6.5415     6.1381     6.7706 
   H  28    4.8384     5.1440     5.6193     6.1381     6.5415     6.7706 
   H  29    4.0630     4.4225     4.8264     5.4216     5.7557     6.0149 
   H  30    6.1809     6.8428     6.6200     7.8144     7.6200     8.1660 
   H  31    6.1414     6.3567     6.9576     7.3341     7.8606     8.0299 
   H  32    7.3663     7.9732     7.8514     8.9590     8.8507     9.3618 
   H  33    3.1408     3.3533     4.0131     4.3434     4.8708     5.0105 
   H  34    3.1407     4.0130     3.3533     4.8708     4.3433     5.0104 
   H  35    6.1257     6.9386     6.3471     7.8438     7.3256     8.0178 
   H  36    7.7142     7.9902     8.4787     8.9754     9.4128     9.6403 
   H  37    8.2364     8.6893     8.8629     9.6893     9.8453    10.2272 
   H  38    1.8396     1.7732     2.8292     2.7431     3.5191     3.4849 
   H  39    1.8397     2.8292     1.7733     3.5192     2.7431     3.4849 
   H  40    1.4158     0.6200     2.2901     1.4158     2.6200     2.2901 
   H  41    1.4158     2.2901     0.6200     2.6200     1.4158     2.2901 
   H  42    2.2901     1.4158     2.6200     0.6200     2.2901     1.4158 
   H  43    2.2901     2.6200     1.4157     2.2900     0.6200     1.4158 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    1.6309     0.0000 
   H  27    2.2128     0.7971     0.0000 
   H  28    1.3134     2.6462     2.9532     0.0000 
   H  29    0.5869     2.1561     2.6463     0.7970     0.0000 
   H  30    2.8059     2.2128     1.6309     2.7883     2.9378     0.0000 
   H  31    2.6728     3.8235     3.9378     1.3662     2.1588     3.2043 
   H  32    3.8153     3.4673     2.8881     3.4100     3.7976     1.2638 
   H  33    1.2347     2.7169     3.3946     1.7992     1.1541     4.0130 
   H  34    2.1302     1.1541     1.7992     3.3946     2.7170     3.3533 
   H  35    3.4458     2.1356     1.3414     3.8988     3.7874     1.4673 
   H  36    4.0779     4.8362     4.6890     2.8759     3.6571     3.4196 
   H  37    4.5123     4.6991     4.2872     3.6310     4.2765     2.7073 
   H  38    2.6458     3.6870     4.4690     3.4185     2.7467     5.4271 
   H  39    3.1644     2.7466     3.4184     4.4690     3.6870     4.9591 
   H  40    3.9755     4.7985     5.5955     4.7982     4.1203     6.7055 
   H  41    4.3380     4.1203     4.7982     5.5955     4.7986     6.3328 
   H  42    5.5678     6.2417     7.0341     6.4181     5.7367     8.2482 
   H  43    5.8321     5.7366     6.4180     7.0340     6.2417     7.9481 

              H  31      H  32      H  33      H  34      H  35      H  36
              ------------------------------------------------------------------
   H  31    0.0000 
   H  32    3.3092     0.0000 
   H  33    3.0199     4.9405     0.0000 
   H  34    4.6989     4.6136     2.8059     0.0000 
   H  35    4.5783     2.3817     4.6667     3.0074     0.0000 
   H  36    1.6658     2.8788     4.6384     5.8777     4.8842     0.0000 
   H  37    2.8788     1.6658     5.4047     5.8435     4.0199     1.6658 
   H  38    4.5910     6.4597     1.6200     3.2400     5.8081     6.2346 
   H  39    5.8341     6.2132     3.2400     1.6199     4.5826     7.2042 
   H  40    5.9501     7.7859     3.0000     4.1077     6.9324     7.6022 
   H  41    6.9544     7.5827     4.1078     3.0000     5.9435     8.4158 
   H  42    7.5553     9.3626     4.6201     5.4053     8.3507     9.2124 
   H  43    8.3690     9.1943     5.4053     4.6200     7.5499     9.8944 

              H  37      H  38      H  39      H  40      H  41      H  42
              ------------------------------------------------------------------
   H  37    0.0000 
   H  38    7.0189     0.0000 
   H  39    7.3620     2.8059     0.0000 
   H  40    8.3956     1.3800     3.1269     0.0000 
   H  41    8.6847     3.1269     1.3801     2.8059     0.0000 
   H  42   10.0130     3.0000     4.1077     1.6200     3.2400     0.0000 
   H  43   10.2565     4.1077     3.0000     3.2400     1.6199     2.8059 

              H  43
              -----------
   H  43    0.0000 



ATOMIC CHARGES
  Br   1   -0.0502907787
   O   2   -0.3871536586
   C   3   -0.0092218721
   C   4   -0.0155475284
   C   5   -0.0204165184
   C   6    0.0809832582
   C   7   -0.0411686179
   C   8   -0.0159406803
   C   9   -0.0438351273
   C  10   -0.0582153826
   C  11   -0.0558657015
   C  12   -0.0577219264
   C  13   -0.0577219264
   C  14   -0.0614825658
   C  15   -0.0614040361
   C  16   -0.0537644944
   C  17   -0.0537644944
   C  18   -0.0178655227
   C  19   -0.0178179786
   C  20   -0.0529871522
   C  21   -0.0529871522
   C  22   -0.0471843062
   C  23   -0.0471843062
   C  24    0.0179161123
   H  25    0.0352851798
   H  26    0.0299301507
   H  27    0.0299301507
   H  28    0.0319115528
   H  29    0.0319115528
   H  30    0.0643646332
   H  31    0.0620383747
   H  32    0.0621186635
   H  33    0.0620556886
   H  34    0.0620556886
   H  35    0.2102311921
   H  36    0.0617666590
   H  37    0.0617676628
   H  38    0.0623701262
   H  39    0.0623701262
   H  40    0.0623944160
   H  41    0.0623944160
   H  42    0.0628730616
   H  43    0.0628730616


BOND ANGLES
   6    2   35   C3   O3   HO    120.002
   4    3    5   C3   C3   C3    120.001
   4    3    9   C3   C3  Car    120.001
   4    3   25   C3   C3   HC    179.974
   5    3    9   C3   C3  Car    119.999
   5    3   25   C3   C3   HC     59.999
   9    3   25  Car   C3   HC     59.999
   3    4    6   C3   C3   C3    120.001
   3    4   26   C3   C3   HC     79.997
   3    4   27   C3   C3   HC    159.996
   6    4   26   C3   C3   HC    160.002
   6    4   27   C3   C3   HC     80.004
  26    4   27   HC   C3   HC     79.999
   3    5    7   C3   C3  Car    119.999
   3    5   28   C3   C3   HC    160.002
   3    5   29   C3   C3   HC     80.000
   7    5   28  Car   C3   HC     80.000
   7    5   29  Car   C3   HC    160.002
  28    5   29   HC   C3   HC     80.002
   2    6    4   O3   C3   C3    120.001
   2    6    8   O3   C3  Car    120.001
   2    6   30   O3   C3   HC     59.998
   4    6    8   C3   C3  Car    119.999
   4    6   30   C3   C3   HC    179.974
   8    6   30  Car   C3   HC     60.002
   5    7    8   C3  Car  Car    120.001
   5    7   10   C3  Car  Car    119.116
   8    7   10  Car  Car  Car    120.884
   6    8    7   C3  Car  Car    120.001
   6    8   11   C3  Car  Car    119.116
   7    8   11  Car  Car  Car    120.884
   3    9   12   C3  Car  Car    120.001
   3    9   13   C3  Car  Car    120.001
  12    9   13  Car  Car  Car    119.998
   7   10   14  Car  Car  Car    119.554
   7   10   31  Car  Car   HC    120.218
  14   10   31  Car  Car   HC    120.228
   8   11   15  Car  Car  Car    119.554
   8   11   32  Car  Car   HC    120.218
  15   11   32  Car  Car   HC    120.228
   9   12   16  Car  Car  Car    119.998
   9   12   33  Car  Car   HC    120.002
  16   12   33  Car  Car   HC    120.000
   9   13   17  Car  Car  Car    120.001
   9   13   34  Car  Car   HC    119.998
  17   13   34  Car  Car   HC    120.001
  10   14   15  Car  Car  Car    119.563
  10   14   36  Car  Car   HC    120.217
  15   14   36  Car  Car   HC    120.221
  11   15   14  Car  Car  Car    119.563
  11   15   37  Car  Car   HC    120.217
  14   15   37  Car  Car   HC    120.221
  12   16   18  Car  Car  Car    120.001
  12   16   38  Car  Car   HC    119.998
  18   16   38  Car  Car   HC    120.001
  13   17   18  Car  Car  Car    120.001
  13   17   39  Car  Car   HC    119.998
  18   17   39  Car  Car   HC    120.002
  16   18   17  Car  Car  Car    120.001
  16   18   19  Car  Car  Car    119.999
  17   18   19  Car  Car  Car    120.001
  18   19   20  Car  Car  Car    120.001
  18   19   21  Car  Car  Car    120.001
  20   19   21  Car  Car  Car    119.998
  19   20   22  Car  Car  Car    119.998
  19   20   40  Car  Car   HC    120.002
  22   20   40  Car  Car   HC    120.000
  19   21   23  Car  Car  Car    120.001
  19   21   41  Car  Car   HC    119.998
  23   21   41  Car  Car   HC    120.001
  20   22   24  Car  Car  Car    120.001
  20   22   42  Car  Car   HC    119.998
  24   22   42  Car  Car   HC    120.001
  21   23   24  Car  Car  Car    120.001
  21   23   43  Car  Car   HC    119.998
  24   23   43  Car  Car   HC    120.002
   1   24   22   Br  Car  Car    119.999
   1   24   23   Br  Car  Car    120.001
  22   24   23  Car  Car  Car    120.001


TORSION ANGLES
  35    2    6    4      0.026
  35    2    6    8    179.974
  35    2    6   30    179.974
   5    3    4    6      0.026
   5    3    4   26    179.974
   5    3    4   27    179.974
   9    3    4    6    179.974
   9    3    4   26      0.026
   9    3    4   27      0.026
  25    3    4    6    180.000
  25    3    4   26    180.000
  25    3    4   27    180.000
   4    3    5    7      0.026
   4    3    5   28    179.974
   4    3    5   29    179.974
   9    3    5    7    179.974
   9    3    5   28      0.026
   9    3    5   29      0.026
  25    3    5    7    179.974
  25    3    5   28      0.026
  25    3    5   29      0.026
   4    3    9   12    179.974
   4    3    9   13      0.026
   5    3    9   12      0.026
   5    3    9   13    179.974
  25    3    9   12      0.026
  25    3    9   13    179.974
   3    4    6    2    179.974
   3    4    6    8      0.026
   3    4    6   30    179.974
  26    4    6    2      0.026
  26    4    6    8    179.974
  26    4    6   30      0.026
  27    4    6    2      0.026
  27    4    6    8    179.974
  27    4    6   30      0.026
   3    5    7    8      0.026
   3    5    7   10    179.974
  28    5    7    8    179.974
  28    5    7   10      0.026
  29    5    7    8    179.974
  29    5    7   10      0.026
   2    6    8    7    179.974
   2    6    8   11      0.026
   4    6    8    7      0.026
   4    6    8   11    179.974
  30    6    8    7    179.974
  30    6    8   11      0.026
   5    7    8    6      0.026
   5    7    8   11    179.974
  10    7    8    6    179.974
  10    7    8   11      0.026
   5    7   10   14    179.974
   5    7   10   31      0.026
   8    7   10   14      0.026
   8    7   10   31    179.974
   6    8   11   15    179.974
   6    8   11   32      0.026
   7    8   11   15      0.026
   7    8   11   32    179.974
   3    9   12   16    179.974
   3    9   12   33      0.026
  13    9   12   16      0.026
  13    9   12   33    179.974
   3    9   13   17    179.974
   3    9   13   34      0.026
  12    9   13   17      0.026
  12    9   13   34    179.974
   7   10   14   15      0.026
   7   10   14   36    179.974
  31   10   14   15    179.974
  31   10   14   36      0.026
   8   11   15   14      0.026
   8   11   15   37    179.974
  32   11   15   14    179.974
  32   11   15   37      0.026
   9   12   16   18      0.026
   9   12   16   38    179.974
  33   12   16   18    179.974
  33   12   16   38      0.026
   9   13   17   18      0.026
   9   13   17   39    179.974
  34   13   17   18    179.974
  34   13   17   39      0.026
  10   14   15   11      0.026
  10   14   15   37    179.974
  36   14   15   11    179.974
  36   14   15   37      0.026
  12   16   18   17      0.026
  12   16   18   19    179.974
  38   16   18   17    179.974
  38   16   18   19      0.026
  13   17   18   16      0.026
  13   17   18   19    179.974
  39   17   18   16    179.974
  39   17   18   19      0.026
  16   18   19   20      0.026
  16   18   19   21    179.974
  17   18   19   20    179.974
  17   18   19   21      0.026
  18   19   20   22    179.974
  18   19   20   40      0.026
  21   19   20   22      0.026
  21   19   20   40    179.974
  18   19   21   23    179.974
  18   19   21   41      0.026
  20   19   21   23      0.026
  20   19   21   41    179.974
  19   20   22   24      0.026
  19   20   22   42    179.974
  40   20   22   24    179.974
  40   20   22   42      0.026
  19   21   23   24      0.026
  19   21   23   43    179.974
  41   21   23   24    179.974
  41   21   23   43      0.026
  20   22   24    1    179.974
  20   22   24   23      0.026
  42   22   24    1      0.026
  42   22   24   23    179.974
  21   23   24    1    179.974
  21   23   24   22      0.026
  43   23   24    1      0.026
  43   23   24   22    179.974


CHIRAL ATOMS
  43   23   24   22    179.974
  43   23   24   22    179.974