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4-(Hydroxymethyl)benzonitrile
4-(Hydroxymethyl)benzonitrile ID: API-42716
CAS:874-89-5
Supplier:APIchem

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SMILES:OCc1ccc(cc1)C#N	ChemMol.com
FORMULA: C8H7NO
MASS: 133.1473
EXACT MASS: 133.0527638
INTERATOMIC DISTANCES

              O   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   N   2    5.5678     0.0000 
   C   3    1.7320     4.0000     0.0000 
   C   4    2.6457     3.6055     1.0000     0.0000 
   C   5    2.0000     3.6055     1.0000     1.7320     0.0000 
   C   6    1.0000     5.0000     1.0000     1.7320     1.7320     0.0000 
   C   7    3.4641     2.6457     1.7320     1.0000     2.0000     2.6457 
   C   8    3.0000     2.6457     1.7320     2.0000     1.0000     2.6457 
   C   9    3.6055     2.0000     2.0000     1.7320     1.7320     3.0000 
   C  10    4.5826     1.0000     3.0000     2.6457     2.6457     4.0000 
   H  11    2.8291     4.0601     1.4157     0.6200     2.2900     1.8396 
   H  12    1.7733     4.0601     1.4158     2.2901     0.6201     1.8397 
   H  13    1.0812     5.5866     1.5967     2.1829     2.3451     0.6200 
   H  14    1.5968     4.9303     1.0812     1.4155     2.0295     0.6200 
   H  15    4.0130     2.6008     2.2900     1.4158     2.6199     3.1407 
   H  16    3.3533     2.6009     2.2901     2.6200     1.4158     3.1408 
   H  17    0.6200     6.1810     2.2901     3.1407     2.6200     1.4158 

              C   7      C   8      C   9      C  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.0000     1.0000     0.0000 
   C  10    1.7320     1.7320     1.0000     0.0000 
   H  11    1.4158     2.6199     2.2900     3.1407     0.0000 
   H  12    2.6200     1.4158     2.2901     3.1408     2.8059     0.0000 
   H  13    3.1512     3.2657     3.5889     4.5875     2.1355     2.3980 
   H  14    2.4059     2.8113     2.9561     3.9399     1.3413     2.2860 
   H  15    0.6200     2.2900     1.4157     1.8396     1.6200     3.2400 
   H  16    2.2901     0.6201     1.4158     1.8397     3.2400     1.6200 
   H  17    4.0130     3.6200     4.2100     5.1927     3.2379     2.3716 

              H  13      H  14      H  15      H  16      H  17
              -------------------------------------------------------
   H  13    0.0000 
   H  14    0.7971     0.0000 
   H  15    3.5955     2.8161     0.0000 
   H  16    3.7574     3.3700     2.8059     0.0000 
   H  17    1.2045     1.9203     4.5379     3.9665     0.0000 



ATOMIC CHARGES
   O   1   -0.3904163521
   N   2   -0.1908691522
   C   3   -0.0221122927
   C   4   -0.0551822063
   C   5   -0.0551822063
   C   6    0.0692334438
   C   7   -0.0440233285
   C   8   -0.0440233285
   C   9    0.0517933915
   C  10    0.0991535732
   H  11    0.0621380824
   H  12    0.0621380824
   H  13    0.0607101883
   H  14    0.0607101883
   H  15    0.0630424504
   H  16    0.0630424504
   H  17    0.2098470159


BOND ANGLES
   6    1   17   C3   O3   HO    120.001
   4    3    5  Car  Car  Car    119.999
   4    3    6  Car  Car   C3    120.001
   5    3    6  Car  Car   C3    120.001
   3    4    7  Car  Car  Car    120.001
   3    4   11  Car  Car   HC    119.998
   7    4   11  Car  Car   HC    120.002
   3    5    8  Car  Car  Car    120.001
   3    5   12  Car  Car   HC    120.002
   8    5   12  Car  Car   HC    119.997
   1    6    3   O3   C3  Car    120.001
   1    6   13   O3   C3   HC     79.995
   1    6   14   O3   C3   HC    160.002
   3    6   13  Car   C3   HC    160.004
   3    6   14  Car   C3   HC     79.997
  13    6   14   HC   C3   HC     80.007
   4    7    9  Car  Car  Car    120.001
   4    7   15  Car  Car   HC    120.002
   9    7   15  Car  Car   HC    119.998
   5    8    9  Car  Car  Car    120.001
   5    8   16  Car  Car   HC    119.997
   9    8   16  Car  Car   HC    120.002
   7    9    8  Car  Car  Car    119.999
   7    9   10  Car  Car   C1    120.001
   8    9   10  Car  Car   C1    120.001
   2   10    9   N1   C1  Car    179.974


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