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Methyl (3-cyanophenyl)acetate
Methyl (3-cyanophenyl)acetate ID: API-9431
CAS:52798-00-2
Supplier:APIchem

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SMILES:O(C(=O)Cc1cc(ccc1)C#N)C	ChemMol.com
FORMULA: C10H9NO2
MASS: 175.1840
EXACT MASS: 175.0633285
INTERATOMIC DISTANCES

              O   1      O   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7320     0.0000 
   N   3    6.0828     5.5677     0.0000 
   C   4    2.6457     2.0000     3.6056     0.0000 
   C   5    1.7320     1.7320     4.3589     1.0000     0.0000 
   C   6    3.4641     3.0000     2.6457     1.0001     1.7321     0.0000 
   C   7    3.0000     1.7320     4.0000     1.0000     1.7320     1.7321 
   C   8    4.3589     3.6056     2.0000     1.7321     2.6458     1.0000 
   C   9    4.0000     2.6457     3.6055     1.7320     2.6457     2.0000 
   C  10    1.0000     1.0000     5.2915     1.7320     1.0000     2.6458 
   C  11    4.5826     3.4641     2.6458     2.0000     3.0000     1.7321 
   C  12    5.1962     4.5826     1.0000     2.6458     3.4641     1.7320 
   C  13    1.0000     2.0000     7.0000     3.4641     2.6457     4.3589 
   H  14    1.4156     2.0295     4.7287     1.5967     0.6200     2.1829 
   H  15    2.1829     2.3451     3.9316     1.0812     0.6200     1.4155 
   H  16    3.5192     3.3533     2.6008     1.4158     1.8397     0.6200 
   H  17    2.7431     1.2347     4.6200     1.4157     1.8396     2.2901 
   H  18    4.3433     2.8292     4.0601     2.2900     3.1407     2.6200 
   H  19    5.1927     4.0130     2.6009     2.6200     3.6200     2.2901 
   H  20    1.1766     1.4956     6.7943     3.1995     2.5121     4.1517 
   H  21    1.6200     2.3716     7.5792     4.0130     3.2380     4.9341 
   H  22    1.1766     2.5558     7.2530     3.8121     2.9083     4.6403 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.0000     1.7321     0.0000 
   C  10    2.0000     3.4641     3.0000     0.0000 
   C  11    1.7320     1.0001     1.0000     3.6055     0.0000 
   C  12    3.0000     1.0000     2.6458     4.3589     1.7321     0.0000 
   C  13    3.6055     5.1962     4.5826     1.7320     5.2915     6.0828 
   H  14    2.3451     3.1512     3.2657     1.0813     3.5889     3.8917 
   H  15    2.0295     2.4059     2.8113     1.5968     2.9561     3.1021 
   H  16    2.2901     1.4158     2.6200     2.8292     2.2901     1.8397 
   H  17    0.6200     2.6200     1.4158     1.7732     2.2900     3.6200 
   H  18    1.4158     2.2901     0.6200     3.3533     1.4157     3.1408 
   H  19    2.2901     1.4158     1.4158     4.2100     0.6200     1.8397 
   H  20    3.1879     4.9156     4.1339     1.5200     4.9081     5.8449 
   H  21    4.0601     5.7415     5.0104     2.2901     5.7745     6.6487 
   H  22    4.0750     5.5322     5.0675     2.1114     5.7166     6.3723 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    2.4059     0.0000 
   H  15    3.1512     0.7971     0.0000 
   H  16    4.4726     2.1355     1.3414     0.0000 
   H  17    3.2069     2.3980     2.2859     2.8059     0.0000 
   H  18    4.8212     3.7574     3.3700     3.2400     1.6200     0.0000 
   H  19    5.8808     4.2079     3.5650     2.8059     2.8059     1.6199 
   H  20    0.6200     2.4200     3.0828     4.3482     2.7290     4.3206 
   H  21    0.6201     3.0232     3.7600     5.0728     3.6056     5.1927 
   H  22    0.6200     2.5475     3.3355     4.6766     3.7269     5.3469 

              H  19      H  20      H  21      H  22
              --------------------------------------------
   H  19    0.0000 
   H  20    5.4779     0.0000 
   H  21    6.3493     0.8768     0.0000 
   H  22    6.3190     1.2399     0.8769     0.0000 



ATOMIC CHARGES
   O   1   -0.4676983439
   O   2   -0.2504929026
   N   3   -0.1908690444
   C   4   -0.0355502241
   C   5    0.0700698778
   C   6   -0.0406484608
   C   7   -0.0579785797
   C   8    0.0520441484
   C   9   -0.0602741467
   C  10    0.3111879750
   C  11   -0.0443347339
   C  12    0.0991621227
   C  13    0.0816660787
   H  14    0.0426288262
   H  15    0.0426288262
   H  16    0.0633172463
   H  17    0.0620419720
   H  18    0.0618034835
   H  19    0.0630334222
   H  20    0.0660874857
   H  21    0.0660874857
   H  22    0.0660874857


BOND ANGLES
  10    1   13   C2   O3   C3    120.001
   5    4    6   C3  Car  Car    119.998
   5    4    7   C3  Car  Car    120.001
   6    4    7  Car  Car  Car    120.001
   4    5   10  Car   C3   C2    120.001
   4    5   14  Car   C3   HC    159.996
   4    5   15  Car   C3   HC     79.997
  10    5   14   C2   C3   HC     80.004
  10    5   15   C2   C3   HC    160.002
  14    5   15   HC   C3   HC     79.999
   4    6    8  Car  Car  Car    119.998
   4    6   16  Car  Car   HC    120.000
   8    6   16  Car  Car   HC    120.002
   4    7    9  Car  Car  Car    120.001
   4    7   17  Car  Car   HC    119.998
   9    7   17  Car  Car   HC    120.002
   6    8   11  Car  Car  Car    119.998
   6    8   12  Car  Car   C1    120.001
  11    8   12  Car  Car   C1    120.001
   7    9   11  Car  Car  Car    120.001
   7    9   18  Car  Car   HC    120.002
  11    9   18  Car  Car   HC    119.998
   1   10    2   O3   C2   O2    120.001
   1   10    5   O3   C2   C3    120.001
   2   10    5   O2   C2   C3    119.999
   8   11    9  Car  Car  Car    120.001
   8   11   19  Car  Car   HC    119.998
   9   11   19  Car  Car   HC    120.001
   3   12    8   N1   C1  Car    179.974
   1   13   20   O3   C3   HC     90.001
   1   13   21   O3   C3   HC    179.974
   1   13   22   O3   C3   HC     89.999
  20   13   21   HC   C3   HC     89.995
  20   13   22   HC   C3   HC    179.974
  21   13   22   HC   C3   HC     90.005


TORSION ANGLES
  13    1   10    2      0.026
  13    1   10    5    179.974
  10    1   13   20      0.026
  10    1   13   21      0.026
  10    1   13   22    179.974
   6    4    5   10    179.974
   6    4    5   14      0.026
   6    4    5   15      0.026
   7    4    5   10      0.026
   7    4    5   14    179.974
   7    4    5   15    179.974
   5    4    6    8    179.974
   5    4    6   16      0.026
   7    4    6    8      0.026
   7    4    6   16    179.974
   5    4    7    9    179.974
   5    4    7   17      0.026
   6    4    7    9      0.026
   6    4    7   17    179.974
   4    5   10    1    179.974
   4    5   10    2      0.026
  14    5   10    1      0.026
  14    5   10    2    179.974
  15    5   10    1      0.026
  15    5   10    2    179.974
   4    6    8   11      0.026
   4    6    8   12    179.974
  16    6    8   11    179.974
  16    6    8   12      0.026
   4    7    9   11      0.026
   4    7    9   18    179.974
  17    7    9   11    179.974
  17    7    9   18      0.026
   6    8   11    9      0.026
   6    8   11   19    179.974
  12    8   11    9    179.974
  12    8   11   19      0.026
   6    8   12    3    180.000
  11    8   12    3    180.000
   7    9   11    8      0.026
   7    9   11   19    179.974
  18    9   11    8    179.974
  18    9   11   19      0.026