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(S)-1-(4-Cyanophenyl)ethanol
(S)-1-(4-Cyanophenyl)ethanol ID: API-29038
CAS:101219-71-0
Supplier:APIchem

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SMILES:O[C@H](c1ccc(cc1)C#N)C	ChemMol.com
FORMULA: C9H9NO
MASS: 147.1739
EXACT MASS: 147.0684139
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    1.0000     5.0000     0.0000 
   C   4    1.7320     4.0000     1.0000     0.0000 
   C   5    2.0000     3.6055     1.7320     1.0000     0.0000 
   C   6    2.6457     3.6055     1.7320     1.0000     1.7320     0.0000 
   C   7    1.7320     5.5678     1.0000     1.7320     2.6457     2.0000 
   C   8    3.0000     2.6457     2.6457     1.7320     1.0000     2.0000 
   C   9    3.4641     2.6457     2.6457     1.7320     2.0000     1.0000 
   C  10    3.6055     2.0000     3.0000     2.0000     1.7320     1.7320 
   C  11    4.5826     1.0000     4.0000     3.0000     2.6457     2.6457 
   H  12    0.8743     5.6200     0.6200     1.6200     2.2901     2.2901 
   H  13    1.7733     4.0601     1.8397     1.4158     0.6201     2.2901 
   H  14    2.8291     4.0601     1.8396     1.4157     2.2900     0.6200 
   H  15    1.5200     6.0624     1.1766     2.1114     2.9083     2.5558 
   H  16    2.2900     5.9770     1.6199     2.2900     3.2379     2.3716 
   H  17    2.1114     5.1005     1.1766     1.5200     2.5121     1.4956 
   H  18    3.3533     2.6009     3.1408     2.2901     1.4158     2.6200 
   H  19    4.0130     2.6008     3.1407     2.2900     2.6199     1.4158 
   H  20    0.6200     6.1810     1.4158     2.2901     2.6200     3.1407 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.4641     0.0000 
   C   9    3.0000     1.7320     0.0000 
   C  10    3.6055     1.0000     1.0000     0.0000 
   C  11    4.5826     1.7320     1.7320     1.0000     0.0000 
   H  12    0.8743     3.2380     3.2380     3.6200     4.6200     0.0000 
   H  13    2.8292     1.4158     2.6200     2.2901     3.1408     2.2901 
   H  14    1.7732     2.6199     1.4158     2.2900     3.1407     2.2900 
   H  15    0.6200     3.8121     3.5505     4.0750     5.0675     0.6949 
   H  16    0.6200     4.0130     3.3533     4.0601     5.0104     1.4157 
   H  17    0.6200     3.1995     2.4825     3.1879     4.1339     1.3470 
   H  18    4.0130     0.6201     2.2901     1.4158     1.8397     3.7058 
   H  19    3.3533     2.2900     0.6200     1.4157     1.8396     3.7058 
   H  20    1.8396     3.6200     4.0130     4.2100     5.1927     1.0000 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.8059     0.0000 
   H  15    2.9659     2.3825     0.0000 
   H  16    3.4457     2.0000     0.8768     0.0000 
   H  17    2.8250     1.1752     1.2399     0.8768     0.0000 
   H  18    1.6200     3.2400     4.3170     4.5801     3.7870     0.0000 
   H  19    3.2400     1.6200     3.9390     3.6200     2.7824     2.8059 
   H  20    2.3716     3.2379     1.4244     2.2900     2.3470     3.9665 

              H  19      H  20
              ----------------------
   H  19    0.0000 
   H  20    4.5379     0.0000 



ATOMIC CHARGES
   O   1   -0.3874563952
   N   2   -0.1908691522
   C   3    0.0773680256
   C   4   -0.0193417448
   C   5   -0.0549200956
   C   6   -0.0549200956
   C   7   -0.0347592576
   C   8   -0.0440143931
   C   9   -0.0440143931
   C  10    0.0517936222
   C  11    0.0991535741
   H  12    0.0640587290
   H  13    0.0621471031
   H  14    0.0621471031
   H  15    0.0257744896
   H  16    0.0257744896
   H  17    0.0257744896
   H  18    0.0630425646
   H  19    0.0630425646
   H  20    0.2102187720


BOND ANGLES
   3    1   20   C3   O3   HO    120.001
   1    3    4   O3   C3  Car    120.001
   1    3    7   O3   C3   C3    119.999
   1    3   12   O3   C3   HC     59.999
   4    3    7  Car   C3   C3    120.001
   4    3   12  Car   C3   HC    179.974
   7    3   12   C3   C3   HC     59.999
   3    4    5   C3  Car  Car    120.001
   3    4    6   C3  Car  Car    120.001
   5    4    6  Car  Car  Car    119.999
   4    5    8  Car  Car  Car    120.001
   4    5   13  Car  Car   HC    120.002
   8    5   13  Car  Car   HC    119.997
   4    6    9  Car  Car  Car    120.001
   4    6   14  Car  Car   HC    119.998
   9    6   14  Car  Car   HC    120.002
   3    7   15   C3   C3   HC     89.999
   3    7   16   C3   C3   HC    179.974
   3    7   17   C3   C3   HC     90.001
  15    7   16   HC   C3   HC     90.000
  15    7   17   HC   C3   HC    179.974
  16    7   17   HC   C3   HC     90.000
   5    8   10  Car  Car  Car    120.001
   5    8   18  Car  Car   HC    119.997
  10    8   18  Car  Car   HC    120.002
   6    9   10  Car  Car  Car    120.001
   6    9   19  Car  Car   HC    120.002
  10    9   19  Car  Car   HC    119.998
   8   10    9  Car  Car  Car    119.999
   8   10   11  Car  Car   C1    120.001
   9   10   11  Car  Car   C1    120.001
   2   11   10   N1   C1  Car    179.974


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


CHIRAL ATOMS
   9   10   11    2    180.000