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7-bromoheptylbenzene
7-bromoheptylbenzene ID: AN-36645
CAS:78573-85-0
Supplier:AN PharmaTech Co Ltd

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SMILES:BrCCCCCCCc1ccccc1	2735603
FORMULA: C13H19Br
MASS: 255.1940
EXACT MASS: 254.0670126
INTERATOMIC DISTANCES

             Br   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   C   2    4.3589     0.0000 
   C   3    3.4641     1.0001     0.0000 
   C   4    5.1962     1.0000     1.7321     0.0000 
   C   5    2.6457     1.7321     1.0000     2.6458     0.0000 
   C   6    6.0828     1.7320     2.6458     1.0000     3.4641     0.0000 
   C   7    1.7320     2.6458     1.7320     3.4641     1.0000     4.3589 
   C   8    6.9282     2.6457     3.4641     1.7320     4.3589     1.0000 
   C   9    1.0000     3.4641     2.6457     4.3589     1.7320     5.1962 
   C  10    7.8102     3.4641     4.3589     2.6457     5.1962     1.7320 
   C  11    7.0000     3.0000     3.6056     2.0000     4.5826     1.7320 
   C  12    8.6602     4.3589     5.1962     3.4641     6.0828     2.6457 
   C  13    7.9373     4.0000     4.5826     3.0000     5.5678     2.6457 
   C  14    8.7178     4.5826     5.2915     3.6055     6.2450     3.0000 
   H  15    4.0507     0.6200     1.0813     1.5967     1.4156     2.1829 
   H  16    4.8281     0.6199     1.5968     1.0812     2.1829     1.4155 
   H  17    3.8917     1.0813     0.6200     1.4156     1.5967     2.4059 
   H  18    3.1021     1.5969     0.6200     2.1830     1.0812     3.1513 
   H  19    5.6148     1.5967     2.1829     0.6200     3.1512     1.0813 
   H  20    4.8210     1.0812     1.4155     0.6200     2.4059     1.5968 
   H  21    2.4059     2.1829     1.5967     3.1512     0.6200     3.8917 
   H  22    3.1512     1.4155     1.0812     2.4059     0.6200     3.1021 
   H  23    5.7469     1.4155     2.4059     1.0812     3.1022     0.6200 
   H  24    6.5339     2.1829     3.1513     1.5968     3.8918     0.6200 
   H  25    2.1828     2.4060     1.4156     3.1022     1.0813     4.0507 
   H  26    1.4155     3.1513     2.1829     3.8918     1.5968     4.8282 
   H  27    1.0813     3.8917     3.1512     4.8281     2.1828     5.6148 
   H  28    1.5968     3.1021     2.4059     4.0506     1.4155     4.8210 
   H  29    7.8742     3.5191     4.4726     2.8291     5.2330     1.8396 
   H  30    6.5241     2.7431     3.2069     1.7733     4.2029     1.8397 
   H  31    9.2024     4.8707     5.7415     4.0130     6.6018     3.1407 
   H  32    8.0774     4.3433     4.8212     3.3533     5.8193     3.1408 
   H  33    9.2900     5.1927     5.8809     4.2100     6.8428     3.6200 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    5.1962     0.0000 
   C   9    1.0000     6.0828     0.0000 
   C  10    6.0828     1.0000     6.9282     0.0000 
   C  11    5.2915     1.0000     6.2450     1.7320     0.0000 
   C  12    6.9282     1.7320     7.8102     1.0000     2.0000     0.0000 
   C  13    6.2450     1.7320     7.2111     2.0000     1.0000     1.7320 
   C  14    7.0000     2.0000     7.9373     1.7320     1.7320     1.0000 
   H  15    2.4059     3.1512     3.1022     3.8917     3.5889     4.8281 
   H  16    3.1512     2.4059     3.8917     3.1021     2.9560     4.0506 
   H  17    2.1829     3.1022     3.1512     4.0507     3.1102     4.8211 
   H  18    1.4155     3.8918     2.4059     4.8282     3.8982     5.6149 
   H  19    3.8917     1.4156     4.8281     2.4059     1.4332     3.1022 
   H  20    3.1021     2.1829     4.0506     3.1512     2.1944     3.8917 
   H  21    1.0813     4.8281     1.4156     5.6148     5.1245     6.5338 
   H  22    1.5968     4.0506     2.1829     4.8210     4.3997     5.7469 
   H  23    4.0507     1.5967     4.8211     2.1829     2.3451     3.1512 
   H  24    4.8282     1.0812     5.6149     1.4155     2.0295     2.4059 
   H  25    0.6200     4.8211     1.5967     5.7470     4.8263     6.5470 
   H  26    0.6200     5.6149     1.0812     6.5339     5.6193     7.3422 
   H  27    1.5967     6.5338     0.6200     7.3421     6.7558     8.2505 
   H  28    1.0812     5.7469     0.6200     6.5469     5.9981     7.4596 
   H  29    6.1647     1.4157     6.9559     0.6200     2.2900     1.4158 
   H  30    4.8399     1.4158     5.8142     2.2901     0.6201     2.6200 
   H  31    7.4716     2.2900     8.3333     1.4158     2.6199     0.6200 
   H  32    6.4222     2.2901     7.4070     2.6200     1.4158     2.2901 
   H  33    7.5792     2.6200     8.5255     2.2901     2.2901     1.4158 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   H  15    4.5875     5.1245     0.0000 
   H  16    3.9399     4.3997     0.7971     0.0000 
   H  17    4.0630     4.8263     1.4515     1.6888     0.0000 
   H  18    4.8385     5.6193     1.6889     2.2064     0.7971     0.0000 
   H  19    2.4267     3.1102     2.2063     1.6888     1.7320     2.5292 
   H  20    3.1671     3.8982     1.6888     1.4514     0.9350     1.7321 
   H  21    6.1177     6.7558     1.7320     2.5291     2.2063     1.6888 
   H  22    5.3983     5.9981     0.9350     1.7320     1.6888     1.4515 
   H  23    3.2657     3.5889     1.7320     0.9350     2.3121     2.9753 
   H  24    2.8113     2.9561     2.5292     1.7321     2.9753     3.6919 
   H  25    5.7557     6.5508     2.3122     2.9753     1.7321     0.9350 
   H  26    6.5416     7.3456     2.9753     3.6918     2.5292     1.7320 
   H  27    7.7334     8.4274     3.4641     4.2611     3.6917     2.9752 
   H  28    6.9829     7.6548     2.6670     3.4641     2.9752     2.3120 
   H  29    2.6199     2.2900     3.8653     3.0690     4.2428     4.9904 
   H  30    1.4158     2.2901     3.3572     2.8258     2.6630     3.4290 
   H  31    2.2900     1.4157     5.3074     4.5177     5.3920     6.1817 
   H  32    0.6201     1.4158     4.9496     4.3562     4.2619     5.0067 
   H  33    1.4158     0.6200     5.7400     5.0188     5.3995     6.1883 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7971     0.0000 
   H  21    3.6917     2.9752     0.0000 
   H  22    2.9752     2.3120     0.7971     0.0000 
   H  23    1.4515     1.6888     3.4641     2.6670     0.0000 
   H  24    1.6889     2.2064     4.2612     3.4641     0.7971     0.0000 
   H  25    3.4641     2.6671     1.4516     1.6889     3.8190     4.5665 
   H  26    4.2612     3.4641     1.6889     2.2064     4.5664     5.3283 
   H  27    5.3282     4.5664     1.7320     2.5291     5.1961     5.9932 
   H  28    4.5664     3.8189     0.9350     1.7320     4.3990     5.1962 
   H  29    2.7169     3.3946     5.5965     4.7998     2.1355     1.3413 
   H  30    1.1541     1.7992     4.7740     4.0920     2.3980     2.2860 
   H  31    3.6870     4.4690     7.0291     6.2361     3.5955     2.8161 
   H  32    2.7467     3.4185     6.3937     5.7092     3.7574     3.3700 
   H  33    3.6980     4.4781     7.3612     6.6082     4.2079     3.5650 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    0.7971     0.0000 
   H  27    2.2064     1.6888     0.0000 
   H  28    1.6888     1.4515     0.7971     0.0000 
   H  29    5.8840     6.6547     7.3281     6.5312     0.0000 
   H  30    4.3418     5.1263     6.3492     5.6128     2.8059     0.0000 
   H  31    7.1101     7.9028     8.7549     7.9604     1.6200     3.2400 
   H  32    5.8977     6.6669     7.9536     7.2260     3.2400     1.6200 
   H  33    7.1158     7.9079     9.0238     8.2551     2.8059     2.8059 

              H  31      H  32      H  33
              ---------------------------------
   H  31    0.0000 
   H  32    2.8059     0.0000 
   H  33    1.6199     1.6200     0.0000 



ATOMIC CHARGES
  Br   1   -0.0917579016
   C   2   -0.0527608574
   C   3   -0.0530232913
   C   4   -0.0490613020
   C   5   -0.0523105017
   C   6   -0.0276796305
   C   7   -0.0434208226
   C   8   -0.0473557793
   C   9    0.0033434466
   C  10   -0.0585726911
   C  11   -0.0585726911
   C  12   -0.0615013444
   C  13   -0.0615013444
   C  14   -0.0617417067
   H  15    0.0265377633
   H  16    0.0265377633
   H  17    0.0265288662
   H  18    0.0265288662
   H  19    0.0268396600
   H  20    0.0268396600
   H  21    0.0265524501
   H  22    0.0265524501
   H  23    0.0313171237
   H  24    0.0313171237
   H  25    0.0273153934
   H  26    0.0273153934
   H  27    0.0381925428
   H  28    0.0381925428
   H  29    0.0620287854
   H  30    0.0620287854
   H  31    0.0617664460
   H  32    0.0617664460
   H  33    0.0617583555


BOND ANGLES
   3    2    4   C3   C3   C3    119.998
   3    2   15   C3   C3   HC     79.998
   3    2   16   C3   C3   HC    160.007
   4    2   15   C3   C3   HC    160.004
   4    2   16   C3   C3   HC     79.995
  15    2   16   HC   C3   HC     80.009
   2    3    5   C3   C3   C3    119.998
   2    3   17   C3   C3   HC     79.998
   2    3   18   C3   C3   HC    160.005
   5    3   17   C3   C3   HC    160.004
   5    3   18   C3   C3   HC     79.997
  17    3   18   HC   C3   HC     80.007
   2    4    6   C3   C3   C3    120.001
   2    4   19   C3   C3   HC    159.996
   2    4   20   C3   C3   HC     79.997
   6    4   19   C3   C3   HC     80.004
   6    4   20   C3   C3   HC    160.002
  19    4   20   HC   C3   HC     79.999
   3    5    7   C3   C3   C3    120.001
   3    5   21   C3   C3   HC    159.996
   3    5   22   C3   C3   HC     79.997
   7    5   21   C3   C3   HC     80.004
   7    5   22   C3   C3   HC    160.002
  21    5   22   HC   C3   HC     79.999
   4    6    8   C3   C3  Car    120.001
   4    6   23   C3   C3   HC     79.995
   4    6   24   C3   C3   HC    160.002
   8    6   23  Car   C3   HC    160.004
   8    6   24  Car   C3   HC     79.997
  23    6   24   HC   C3   HC     80.007
   5    7    9   C3   C3   C3    120.001
   5    7   25   C3   C3   HC     80.004
   5    7   26   C3   C3   HC    160.002
   9    7   25   C3   C3   HC    159.996
   9    7   26   C3   C3   HC     79.997
  25    7   26   HC   C3   HC     79.999
   6    8   10   C3  Car  Car    120.001
   6    8   11   C3  Car  Car    120.001
  10    8   11  Car  Car  Car    119.999
   1    9    7   Br   C3   C3    120.001
   1    9   27   Br   C3   HC     80.004
   1    9   28   Br   C3   HC    160.002
   7    9   27   C3   C3   HC    159.996
   7    9   28   C3   C3   HC     79.997
  27    9   28   HC   C3   HC     79.999
   8   10   12  Car  Car  Car    120.001
   8   10   29  Car  Car   HC    119.998
  12   10   29  Car  Car   HC    120.002
   8   11   13  Car  Car  Car    120.001
   8   11   30  Car  Car   HC    120.002
  13   11   30  Car  Car   HC    119.997
  10   12   14  Car  Car  Car    120.001
  10   12   31  Car  Car   HC    120.002
  14   12   31  Car  Car   HC    119.998
  11   13   14  Car  Car  Car    120.001
  11   13   32  Car  Car   HC    119.997
  14   13   32  Car  Car   HC    120.002
  12   14   13  Car  Car  Car    119.999
  12   14   33  Car  Car   HC    120.001
  13   14   33  Car  Car   HC    120.001


TORSION ANGLES
   4    2    3    5    179.974
   4    2    3   17      0.026
   4    2    3   18      0.026
  15    2    3    5      0.026
  15    2    3   17    179.974
  15    2    3   18    179.974
  16    2    3    5      0.026
  16    2    3   17    179.974
  16    2    3   18    179.974
   3    2    4    6    179.974
   3    2    4   19      0.026
   3    2    4   20      0.026
  15    2    4    6      0.026
  15    2    4   19    179.974
  15    2    4   20    179.974
  16    2    4    6      0.026
  16    2    4   19    179.974
  16    2    4   20    179.974
   2    3    5    7    179.974
   2    3    5   21      0.026
   2    3    5   22      0.026
  17    3    5    7      0.026
  17    3    5   21    179.974
  17    3    5   22    179.974
  18    3    5    7      0.026
  18    3    5   21    179.974
  18    3    5   22    179.974
   2    4    6    8    179.974
   2    4    6   23      0.026
   2    4    6   24      0.026
  19    4    6    8      0.026
  19    4    6   23    179.974
  19    4    6   24    179.974
  20    4    6    8      0.026
  20    4    6   23    179.974
  20    4    6   24    179.974
   3    5    7    9    179.974
   3    5    7   25      0.026
   3    5    7   26      0.026
  21    5    7    9      0.026
  21    5    7   25    179.974
  21    5    7   26    179.974
  22    5    7    9      0.026
  22    5    7   25    179.974
  22    5    7   26    179.974
   4    6    8   10    179.974
   4    6    8   11      0.026
  23    6    8   10      0.026
  23    6    8   11    179.974
  24    6    8   10      0.026
  24    6    8   11    179.974
   5    7    9    1    179.974
   5    7    9   27      0.026
   5    7    9   28      0.026
  25    7    9    1      0.026
  25    7    9   27    179.974
  25    7    9   28    179.974
  26    7    9    1      0.026
  26    7    9   27    179.974
  26    7    9   28    179.974
   6    8   10   12    179.974
   6    8   10   29      0.026
  11    8   10   12      0.026
  11    8   10   29    179.974
   6    8   11   13    179.974
   6    8   11   30      0.026
  10    8   11   13      0.026
  10    8   11   30    179.974
   8   10   12   14      0.026
   8   10   12   31    179.974
  29   10   12   14    179.974
  29   10   12   31      0.026
   8   11   13   14      0.026
   8   11   13   32    179.974
  30   11   13   14    179.974
  30   11   13   32      0.026
  10   12   14   13      0.026
  10   12   14   33    179.974
  31   12   14   13    179.974
  31   12   14   33      0.026
  11   13   14   12      0.026
  11   13   14   33    179.974
  32   13   14   12    179.974
  32   13   14   33      0.026