Sign In Join Free

Products Information

ethyl 4-bromo-4-phenyl-butanoate
ethyl 4-bromo-4-phenyl-butanoate ID: AN-40157
CAS:56454-15-0
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:BrC(CCC(=O)OCC)c1ccccc1	6453343
FORMULA: C12H15BrO2
MASS: 271.1503
EXACT MASS: 270.0255417
INTERATOMIC DISTANCES

             Br   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   O   2    3.6056     0.0000 
   O   3    3.6055     1.7320     0.0000 
   C   4    1.7320     2.6458     2.0000     0.0000 
   C   5    1.0000     3.4641     3.0000     1.0000     0.0000 
   C   6    2.0000     1.7321     1.7321     1.0000     1.7320     0.0000 
   C   7    1.7320     4.3589     3.6056     1.7320     1.0000     2.6457 
   C   8    2.0000     5.1962     4.5826     2.6457     1.7320     3.4641 
   C   9    2.6457     4.5826     3.4641     2.0000     1.7320     3.0000 
   C  10    3.0000     1.0000     1.0000     1.7321     2.6458     1.0001 
   C  11    3.0000     6.0828     5.2915     3.4641     2.6457     4.3589 
   C  12    3.4641     5.5678     4.3589     3.0000     2.6457     4.0000 
   C  13    3.6055     6.2450     5.1962     3.6055     3.0000     4.5826 
   C  14    4.5826     1.0000     2.0000     3.4641     4.3589     2.6458 
   C  15    5.2915     1.7320     3.0000     4.3589     5.1962     3.4641 
   H  16    2.0295     3.1512     2.1943     0.6200     1.0813     1.5967 
   H  17    2.3451     2.4059     1.4332     0.6200     1.5968     1.0812 
   H  18    0.9341     2.7609     2.6782     0.9341     0.8500     1.0828 
   H  19    2.1943     1.4156     2.0295     1.5967     2.1829     0.6200 
   H  20    1.4332     2.1829     2.3451     1.0812     1.4155     0.6199 
   H  21    1.7732     5.2330     4.8212     2.8291     1.8396     3.5191 
   H  22    2.8292     4.2029     2.9435     1.7733     1.8397     2.7431 
   H  23    3.3533     6.6018     5.8808     4.0130     3.1407     4.8707 
   H  24    4.0130     5.8193     4.4726     3.3533     3.1408     4.3433 
   H  25    4.2100     6.8428     5.7415     4.2100     3.6200     5.1927 
   H  26    4.3998     1.0813     1.4332     3.1022     4.0507     2.4060 
   H  27    5.1245     1.5968     2.1944     3.8918     4.8282     3.1513 
   H  28    5.7166     2.1114     3.0634     4.6403     5.5323     3.8121 
   H  29    5.7745     2.2901     3.6200     4.9340     5.7415     4.0131 
   H  30    4.9080     1.5200     3.0634     4.1517     4.9156     3.1995 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.0000     1.7320     0.0000 
   C  10    3.4641     4.3589     3.6056     0.0000 
   C  11    1.7320     1.0000     2.0000     5.1962     0.0000 
   C  12    1.7320     2.0000     1.0000     4.5826     1.7320     0.0000 
   C  13    2.0000     1.7320     1.7320     5.2915     1.0000     1.0000 
   C  14    5.1962     6.0828     5.2915     1.7320     6.9282     6.2450 
   C  15    6.0828     6.9282     6.2450     2.6457     7.8102     7.2111 
   H  16    1.4156     2.4059     1.4332     2.1829     3.1022     2.4267 
   H  17    2.1829     3.1512     2.1944     1.4155     3.8917     3.1671 
   H  18    1.8500     2.5045     2.5045     2.0791     3.4601     3.4601 
   H  19    3.1512     3.8917     3.5889     1.0813     4.8281     4.5875 
   H  20    2.4059     3.1021     2.9560     1.5968     4.0506     3.9399 
   H  21    1.4157     0.6200     2.2900     4.4726     1.4158     2.6199 
   H  22    1.4158     2.2901     0.6201     3.2069     2.6200     1.4158 
   H  23    2.2900     1.4158     2.6199     5.7415     0.6200     2.2900 
   H  24    2.2901     2.6200     1.4158     4.8212     2.2901     0.6201 
   H  25    2.6200     2.2901     2.2901     5.8809     1.4158     1.4158 
   H  26    4.8211     5.7470     4.8263     1.4156     6.5470     5.7557 
   H  27    5.6149     6.5339     5.6193     2.1829     7.3422     6.5416 
   H  28    6.3723     7.2581     6.4446     2.9083     8.1043     7.3846 
   H  29    6.6486     7.4716     6.8428     3.2380     8.3704     7.8144 
   H  30    5.8449     6.6399     6.1022     2.5121     7.5557     7.0878 

              C  13      C  14      C  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    7.0000     0.0000 
   C  15    7.9373     1.0000     0.0000 
   H  16    3.1102     3.8917     4.8281     0.0000 
   H  17    3.8982     3.1021     4.0506     0.7971     0.0000 
   H  18    3.8500     3.7111     4.4802     1.4255     1.4963     0.0000 
   H  19    5.1245     2.4059     3.1022     2.2063     1.6888     1.3954 
   H  20    4.3997     3.1512     3.8917     1.6888     1.4514     0.5995 
   H  21    2.2900     6.1647     6.9559     2.7169     3.3946     2.4758 
   H  22    2.2901     4.8399     5.8142     1.1541     1.7992     2.4759 
   H  23    1.4157     7.4716     8.3333     3.6870     4.4690     3.9197 
   H  24    1.4158     6.4222     7.4070     2.7467     3.4185     3.9197 
   H  25    0.6200     7.5792     8.5255     3.6980     4.4781     4.4700 
   H  26    6.5508     0.6200     1.5967     3.4641     2.6671     3.4887 
   H  27    7.3456     0.6200     1.0812     4.2612     3.4641     4.2309 
   H  28    8.1613     1.1766     0.6200     5.0576     4.2641     4.8661 
   H  29    8.5255     1.6200     0.6200     5.4201     4.6496     4.9983 
   H  30    7.7565     1.1766     0.6200     4.6701     3.9245     4.1516 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.7971     0.0000 
   H  21    3.8653     3.0690     0.0000 
   H  22    3.3572     2.8258     2.8059     0.0000 
   H  23    5.3074     4.5177     1.6200     3.2400     0.0000 
   H  24    4.9496     4.3562     3.2400     1.6200     2.8059     0.0000 
   H  25    5.7400     5.0188     2.8059     2.8059     1.6199     1.6200 
   H  26    2.3122     2.9753     5.8840     4.3418     7.1101     5.8977 
   H  27    2.9753     3.6918     6.6547     5.1263     7.9028     6.6669 
   H  28    3.5240     4.2936     7.3301     5.9725     8.6481     7.5320 
   H  29    3.6063     4.4027     7.4716     6.4222     8.8822     8.0195 
   H  30    2.7563     3.5532     6.6187     5.7190     8.0540     7.3326 

              H  25      H  26      H  27      H  28      H  29      H  30
              ------------------------------------------------------------------
   H  25    0.0000 
   H  26    7.1158     0.0000 
   H  27    7.9079     0.7971     0.0000 
   H  28    8.7344     1.6343     0.8923     0.0000 
   H  29    9.1180     2.2128     1.6309     0.8768     0.0000 
   H  30    8.3575     1.7880     1.5201     1.2400     0.8768     0.0000 




ATOMIC CHARGES
  Br   1   -0.0830303138
   O   2   -0.4649071998
   O   3   -0.2508528940
   C   4   -0.0264325900
   C   5    0.0402919147
   C   6    0.0462405289
   C   7   -0.0338576822
   C   8   -0.0575100454
   C   9   -0.0575100454
   C  10    0.3071107554
   C  11   -0.0614675646
   C  12   -0.0614675646
   C  13   -0.0617408643
   C  14    0.0896474619
   C  15   -0.0305884526
   H  16    0.0284205673
   H  17    0.0284205673
   H  18    0.0466643422
   H  19    0.0377896750
   H  20    0.0377896750
   H  21    0.0620628515
   H  22    0.0620628515
   H  23    0.0617668626
   H  24    0.0617668626
   H  25    0.0617583588
   H  26    0.0694455318
   H  27    0.0694455318
   H  28    0.0262269595
   H  29    0.0262269595
   H  30    0.0262269595


BOND ANGLES
  10    2   14   C2   O3   C3    120.001
   5    4    6   C3   C3   C3    120.001
   5    4   16   C3   C3   HC     80.004
   5    4   17   C3   C3   HC    160.002
   6    4   16   C3   C3   HC    159.996
   6    4   17   C3   C3   HC     79.997
  16    4   17   HC   C3   HC     79.999
   1    5    4   Br   C3   C3    119.999
   1    5    7   Br   C3  Car    120.001
   1    5   18   Br   C3   HC     59.999
   4    5    7   C3   C3  Car    120.001
   4    5   18   C3   C3   HC     59.999
   7    5   18  Car   C3   HC    179.974
   4    6   10   C3   C3   C2    119.998
   4    6   19   C3   C3   HC    160.004
   4    6   20   C3   C3   HC     79.995
  10    6   19   C2   C3   HC     79.998
  10    6   20   C2   C3   HC    160.007
  19    6   20   HC   C3   HC     80.009
   5    7    8   C3  Car  Car    120.001
   5    7    9   C3  Car  Car    120.001
   8    7    9  Car  Car  Car    119.999
   7    8   11  Car  Car  Car    120.001
   7    8   21  Car  Car   HC    119.998
  11    8   21  Car  Car   HC    120.002
   7    9   12  Car  Car  Car    120.001
   7    9   22  Car  Car   HC    120.002
  12    9   22  Car  Car   HC    119.997
   2   10    3   O3   C2   O2    120.001
   2   10    6   O3   C2   C3    119.998
   3   10    6   O2   C2   C3    120.001
   8   11   13  Car  Car  Car    120.001
   8   11   23  Car  Car   HC    120.002
  13   11   23  Car  Car   HC    119.998
   9   12   13  Car  Car  Car    120.001
   9   12   24  Car  Car   HC    119.997
  13   12   24  Car  Car   HC    120.002
  11   13   12  Car  Car  Car    119.999
  11   13   25  Car  Car   HC    120.001
  12   13   25  Car  Car   HC    120.001
   2   14   15   O3   C3   C3    120.001
   2   14   26   O3   C3   HC     80.004
   2   14   27   O3   C3   HC    160.002
  15   14   26   C3   C3   HC    159.996
  15   14   27   C3   C3   HC     79.997
  26   14   27   HC   C3   HC     79.999
  14   15   28   C3   C3   HC     90.000
  14   15   29   C3   C3   HC    179.974
  14   15   30   C3   C3   HC     90.000
  28   15   29   HC   C3   HC     90.000
  28   15   30   HC   C3   HC    179.974
  29   15   30   HC   C3   HC     90.000


TORSION ANGLES
  14    2   10    3      0.026
  14    2   10    6    179.974
  10    2   14   15    179.974
  10    2   14   26      0.026
  10    2   14   27      0.026
   6    4    5    1      0.026
   6    4    5    7    179.974
   6    4    5   18      0.026
  16    4    5    1    179.974
  16    4    5    7      0.026
  16    4    5   18    179.974
  17    4    5    1    179.974
  17    4    5    7      0.026
  17    4    5   18    179.974
   5    4    6   10    179.974
   5    4    6   19      0.026
   5    4    6   20      0.026
  16    4    6   10      0.026
  16    4    6   19    179.974
  16    4    6   20    179.974
  17    4    6   10      0.026
  17    4    6   19    179.974
  17    4    6   20    179.974
   1    5    7    8      0.026
   1    5    7    9    179.974
   4    5    7    8    179.974
   4    5    7    9      0.026
  18    5    7    8    180.000
  18    5    7    9    180.000
   4    6   10    2    179.974
   4    6   10    3      0.026
  19    6   10    2      0.026
  19    6   10    3    179.974
  20    6   10    2      0.026
  20    6   10    3    179.974
   5    7    8   11    179.974
   5    7    8   21      0.026
   9    7    8   11      0.026
   9    7    8   21    179.974
   5    7    9   12    179.974
   5    7    9   22      0.026
   8    7    9   12      0.026
   8    7    9   22    179.974
   7    8   11   13      0.026
   7    8   11   23    179.974
  21    8   11   13    179.974
  21    8   11   23      0.026
   7    9   12   13      0.026
   7    9   12   24    179.974
  22    9   12   13    179.974
  22    9   12   24      0.026
   8   11   13   12      0.026
   8   11   13   25    179.974
  23   11   13   12    179.974
  23   11   13   25      0.026
   9   12   13   11      0.026
   9   12   13   25    179.974
  24   12   13   11    179.974
  24   12   13   25      0.026
   2   14   15   28    179.974
   2   14   15   29    180.000
   2   14   15   30      0.026
  26   14   15   28      0.026
  26   14   15   29    180.000
  26   14   15   30    179.974
  27   14   15   28      0.026
  27   14   15   29    180.000
  27   14   15   30    179.974


CHIRAL ATOMS
  27   14   15   30    179.974