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(R)-1-(4-Cyanophenyl)ethanol
(R)-1-(4-Cyanophenyl)ethanol ID: API-29037
CAS:101219-69-6
Supplier:APIchem

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SMILES:O=C(N)[C@@H](N)c1ccccc1	ChemMol.com
FORMULA: C8H10N2O
MASS: 150.1778
EXACT MASS: 150.0793130
INTERATOMIC DISTANCES

              O   1      N   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   N   2    2.6458     0.0000 
   N   3    1.7320     2.0000     0.0000 
   C   4    1.7320     1.0001     1.7320     0.0000 
   C   5    2.0000     1.7321     2.6457     1.0000     0.0000 
   C   6    3.0000     2.0000     3.4641     1.7321     1.0001     0.0000 
   C   7    1.7320     2.6458     3.0000     1.7320     1.0000     1.7321 
   C   8    1.0000     1.7321     1.0000     1.0000     1.7320     2.6458 
   C   9    3.6056     3.0000     4.3589     2.6458     1.7321     1.0000 
   C  10    2.6457     3.4641     4.0000     2.6457     1.7320     2.0000 
   C  11    3.4641     3.6056     4.5826     3.0000     2.0000     1.7321 
   H  12    1.8396     0.8744     1.2346     0.6200     1.6200     2.2901 
   H  13    3.3533     1.7732     3.5192     1.8397     1.4158     0.6200 
   H  14    1.2347     2.8292     2.7431     1.8396     1.4157     2.2901 
   H  15    2.8292     0.6200     1.7733     1.4158     2.2901     2.6200 
   H  16    3.1408     0.6200     2.6200     1.4158     1.8397     1.7732 
   H  17    4.2100     3.3533     4.8708     3.1408     2.2901     1.4158 
   H  18    2.8292     4.0130     4.3433     3.1407     2.2900     2.6200 
   H  19    4.0130     4.2101     5.1927     3.6200     2.6200     2.2901 
   H  20    1.8397     2.6200     0.6200     2.2900     3.1407     4.0130 
   H  21    2.2901     1.7732     0.6201     1.8397     2.8292     3.5191 

              C   7      C   8      C   9      C  10      C  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    2.0000     3.4641     0.0000 
   C  10    1.0000     3.0000     1.7321     0.0000 
   C  11    1.7320     3.6055     1.0001     1.0000     0.0000 
   H  12    2.2901     0.8743     3.2380     3.2380     3.6200     0.0000 
   H  13    2.2901     2.8292     1.4158     2.6200     2.2901     2.2901 
   H  14    0.6200     1.7732     2.6200     1.4158     2.2900     2.2900 
   H  15    3.1408     1.8397     3.6200     4.0131     4.2101     1.0001 
   H  16    2.8292     2.2901     2.7431     3.5192     3.4849     1.4674 
   H  17    2.6200     4.0130     0.6200     2.2901     1.4158     3.7058 
   H  18    1.4158     3.3533     2.2901     0.6200     1.4157     3.7058 
   H  19    2.2901     4.2100     1.4158     1.4158     0.6200     4.2400 
   H  20    3.3533     1.4158     4.8708     4.3433     5.0104     1.8396 
   H  21    3.3533     1.4158     4.4726     4.3433     4.8212     1.2346 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.8059     0.0000 
   H  15    2.3716     3.2380     0.0000 
   H  16    1.3800     3.1269     1.0739     0.0000 
   H  17    1.6200     3.2400     3.9665     3.0000     0.0000 
   H  18    3.2400     1.6200     4.5380     4.1077     2.8059     0.0000 
   H  19    2.8059     2.8059     4.8185     4.0601     1.6200     1.6199 
   H  20    4.1077     3.0000     2.3716     3.2400     5.4053     4.6200 
   H  21    3.4641     3.1864     1.3800     2.3715     4.9340     4.7432 

              H  19      H  20      H  21
              ---------------------------------
   H  19    0.0000 
   H  20    5.6083     0.0000 
   H  21    5.4400     1.0739     0.0000 



ATOMIC CHARGES
   O   1   -0.2739497017
   N   2   -0.3163267046
   N   3   -0.3277612443
   C   4    0.1076283574
   C   5   -0.0218635988
   C   6   -0.0566213340
   C   7   -0.0566213340
   C   8    0.2318127464
   C   9   -0.0614401535
   C  10   -0.0614401535
   C  11   -0.0617401904
   H  12    0.0604742111
   H  13    0.0620904839
   H  14    0.0620904839
   H  15    0.1191997040
   H  16    0.1191997040
   H  17    0.0617671958
   H  18    0.0617671958
   H  19    0.0617583614
   H  20    0.1449879856
   H  21    0.1449879856


BOND ANGLES
   4    2   15   C3   N3   HC    119.998
   4    2   16   C3   N3   HC    120.000
  15    2   16   HC   N3   HC    120.002
   8    3   20   C2  Nam   HC    120.002
   8    3   21   C2  Nam   HC    119.997
  20    3   21   HC  Nam   HC    120.001
   2    4    5   N3   C3  Car    119.998
   2    4    8   N3   C3   C2    120.001
   2    4   12   N3   C3   HC     60.002
   5    4    8  Car   C3   C2    120.001
   5    4   12  Car   C3   HC    179.974
   8    4   12   C2   C3   HC     59.999
   4    5    6   C3  Car  Car    119.998
   4    5    7   C3  Car  Car    120.001
   6    5    7  Car  Car  Car    120.001
   5    6    9  Car  Car  Car    119.998
   5    6   13  Car  Car   HC    120.000
   9    6   13  Car  Car   HC    120.002
   5    7   10  Car  Car  Car    120.001
   5    7   14  Car  Car   HC    119.998
  10    7   14  Car  Car   HC    120.002
   1    8    3   O2   C2  Nam    120.001
   1    8    4   O2   C2   C3    119.999
   3    8    4  Nam   C2   C3    120.001
   6    9   11  Car  Car  Car    119.998
   6    9   17  Car  Car   HC    120.002
  11    9   17  Car  Car   HC    120.000
   7   10   11  Car  Car  Car    120.001
   7   10   18  Car  Car   HC    120.002
  11   10   18  Car  Car   HC    119.998
   9   11   10  Car  Car  Car    120.001
   9   11   19  Car  Car   HC    119.998
  10   11   19  Car  Car   HC    120.001


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


CHIRAL ATOMS
  18   10   11   19      0.026