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1-phenylethane-1,2-diol
1-phenylethane-1,2-diol ID: AN-10745
CAS:16355-00-3
Supplier:AN PharmaTech Co Ltd

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SMILES:OC(c1ccccc1)CO	7149
FORMULA: C8H10O2
MASS: 138.1638
EXACT MASS: 138.0680796
INTERATOMIC DISTANCES

              O   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    2.0000     0.0000 
   C   3    1.0000     1.7320     0.0000 
   C   4    1.7320     2.6457     1.0000     0.0000 
   C   5    1.7320     1.0000     1.0000     1.7320     0.0000 
   C   6    2.0000     3.4641     1.7320     1.0000     2.6457     0.0000 
   C   7    2.6457     3.0000     1.7320     1.0000     2.0000     1.7320 
   C   8    3.0000     4.3589     2.6457     1.7320     3.4641     1.0000 
   C   9    3.4641     4.0000     2.6457     1.7320     3.0000     2.0000 
   C  10    3.6055     4.5826     3.0000     2.0000     3.6055     1.7320 
   H  11    0.9341     1.0828     0.8500     1.8500     0.9341     2.5045 
   H  12    2.0295     1.5967     1.0813     1.4156     0.6200     2.4059 
   H  13    2.3451     1.0812     1.5968     2.1829     0.6200     3.1512 
   H  14    1.7732     3.5191     1.8396     1.4157     2.8291     0.6200 
   H  15    2.8292     2.7431     1.8397     1.4158     1.7733     2.2901 
   H  16    3.3533     4.8707     3.1407     2.2900     4.0130     1.4158 
   H  17    4.0130     4.3433     3.1408     2.2901     3.3533     2.6200 
   H  18    4.2100     5.1927     3.6200     2.6200     4.2100     2.2901 
   H  19    0.6200     1.7732     1.4158     2.2901     1.8396     2.6200 
   H  20    2.6200     0.6201     2.2901     3.1408     1.4158     4.0130 

              C   7      C   8      C   9      C  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.0000     1.7320     0.0000 
   C  10    1.7320     1.0000     1.0000     0.0000 
   H  11    2.5045     3.4601     3.4601     3.8500     0.0000 
   H  12    1.4332     3.1022     2.4267     3.1102     1.4255     0.0000 
   H  13    2.1944     3.8917     3.1671     3.8982     1.4963     0.7971 
   H  14    2.2900     1.4158     2.6199     2.2900     2.4758     2.7169 
   H  15    0.6201     2.6200     1.4158     2.2901     2.4759     1.1541 
   H  16    2.6199     0.6200     2.2900     1.4157     3.9197     3.6870 
   H  17    1.4158     2.2901     0.6201     1.4158     3.9197     2.7467 
   H  18    2.2901     1.4158     1.4158     0.6200     4.4700     3.6980 
   H  19    3.1407     3.6200     4.0130     4.2100     0.9071     2.2860 
   H  20    3.3533     4.8708     4.3433     5.0104     1.7000     1.9203 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    3.3946     0.0000 
   H  15    1.7992     2.8059     0.0000 
   H  16    4.4690     1.6200     3.2400     0.0000 
   H  17    3.4185     3.2400     1.6200     2.8059     0.0000 
   H  18    4.4781     2.8059     2.8059     1.6199     1.6200     0.0000 
   H  19    2.3980     2.3716     3.2380     3.9665     4.5380     4.8185 
   H  20    1.2046     4.1077     3.0000     5.4053     4.6200     5.6083 

              H  19      H  20
              ----------------------
   H  19    0.0000 
   H  20    2.3716     0.0000 



ATOMIC CHARGES
   O   1   -0.3849015015
   O   2   -0.3921235358
   C   3    0.1031542142
   C   4   -0.0169703204
   C   5    0.0742670729
   C   6   -0.0560512599
   C   7   -0.0560512599
   C   8   -0.0614196414
   C   9   -0.0614196414
   C  10   -0.0617396528
   H  11    0.0666507251
   H  12    0.0586189396
   H  13    0.0586189396
   H  14    0.0621111997
   H  15    0.0621111997
   H  16    0.0617674617
   H  17    0.0617674617
   H  18    0.0617583635
   H  19    0.2103307532
   H  20    0.2095204822


BOND ANGLES
   3    1   19   C3   O3   HO    120.001
   5    2   20   C3   O3   HO    119.997
   1    3    4   O3   C3  Car    120.001
   1    3    5   O3   C3   C3    119.999
   1    3   11   O3   C3   HC     59.999
   4    3    5  Car   C3   C3    120.001
   4    3   11  Car   C3   HC    179.974
   5    3   11   C3   C3   HC     59.999
   3    4    6   C3  Car  Car    120.001
   3    4    7   C3  Car  Car    120.001
   6    4    7  Car  Car  Car    119.999
   2    5    3   O3   C3   C3    120.001
   2    5   12   O3   C3   HC    159.996
   2    5   13   O3   C3   HC     79.997
   3    5   12   C3   C3   HC     80.004
   3    5   13   C3   C3   HC    160.002
  12    5   13   HC   C3   HC     79.999
   4    6    8  Car  Car  Car    120.001
   4    6   14  Car  Car   HC    119.998
   8    6   14  Car  Car   HC    120.002
   4    7    9  Car  Car  Car    120.001
   4    7   15  Car  Car   HC    120.002
   9    7   15  Car  Car   HC    119.997
   6    8   10  Car  Car  Car    120.001
   6    8   16  Car  Car   HC    120.002
  10    8   16  Car  Car   HC    119.998
   7    9   10  Car  Car  Car    120.001
   7    9   17  Car  Car   HC    119.997
  10    9   17  Car  Car   HC    120.002
   8   10    9  Car  Car  Car    119.999
   8   10   18  Car  Car   HC    120.001
   9   10   18  Car  Car   HC    120.001


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


CHIRAL ATOMS
  17    9   10   18      0.026