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(2-chloro-2-oxo-1-phenyl-ethyl) acetate
(2-chloro-2-oxo-1-phenyl-ethyl) acetate ID: AN-49599
CAS:1638-63-7
Supplier:AN PharmaTech Co Ltd

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SMILES:ClC(=O)C(OC(=O)C)c1ccccc1	97698
FORMULA: C10H9ClO3
MASS: 212.6297
EXACT MASS: 212.0240218
INTERATOMIC DISTANCES

             Cl   1      O   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    2.0000     0.0000 
   O   3    1.7320     2.6458     0.0000 
   O   4    1.0001     1.7320     2.6458     0.0000 
   C   5    1.7321     1.0000     1.7321     2.0000     0.0000 
   C   6    2.6458     1.7320     2.0000     3.0000     1.0000     0.0000 
   C   7    3.4641     2.0000     3.0000     3.6055     1.7320     1.0000 
   C   8    3.0000     2.6458     1.7320     3.6056     1.7321     1.0001 
   C   9    4.3589     3.0000     3.6056     4.5826     2.6457     1.7320 
   C  10    4.0000     3.4641     2.6457     4.5826     2.6458     1.7321 
   C  11    1.0000     1.7321     1.0000     1.7321     1.0001     1.7321 
   C  12    4.5826     3.6055     3.4641     5.0000     3.0000     2.0000 
   C  13    1.7321     1.0000     3.0000     1.0000     1.7320     2.6457 
   C  14    2.6458     1.7320     4.0000     1.7320     2.6457     3.4641 
   H  15    1.0829     0.9341     1.9294     1.1500     0.8500     1.8500 
   H  16    3.5192     1.7732     3.3533     3.4849     1.8396     1.4157 
   H  17    2.7431     2.8292     1.2347     3.4849     1.8397     1.4158 
   H  18    4.8708     3.3533     4.2100     5.0104     3.1407     2.2900 
   H  19    4.3433     4.0130     2.8292     5.0104     3.1408     2.2901 
   H  20    5.1927     4.2100     4.0131     5.6200     3.6200     2.6200 
   H  21    2.5121     2.1114     4.0477     1.5200     2.9083     3.8121 
   H  22    3.2380     2.2900     4.6200     2.2900     3.2379     4.0130 
   H  23    2.9083     1.5200     4.0478     2.1114     2.5121     3.1995 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.0000     2.0000     0.0000 
   C  10    2.0000     1.0000     1.7321     0.0000 
   C  11    2.6458     2.0000     3.4641     3.0000     0.0000 
   C  12    1.7320     1.7321     1.0000     1.0001     3.6056     0.0000 
   C  13    3.0000     3.4641     4.0000     4.3589     2.0000     4.5826 
   C  14    3.6055     4.3589     4.5826     5.1962     3.0000     5.2915 
   H  15    2.5045     2.5045     3.4601     3.4601     0.9341     3.8500 
   H  16    0.6200     2.2901     1.4158     2.6200     2.8292     2.2900 
   H  17    2.2901     0.6200     2.6200     1.4158     1.7732     2.2901 
   H  18    1.4158     2.6200     0.6200     2.2901     4.0130     1.4157 
   H  19    2.6200     1.4158     2.2901     0.6200     3.3533     1.4158 
   H  20    2.2901     2.2901     1.4158     1.4158     4.2101     0.6200 
   H  21    4.0750     4.6403     5.0675     5.5322     3.0634     5.7166 
   H  22    4.0601     4.9340     5.0104     5.7415     3.6200     5.7744 
   H  23    3.1879     4.1517     4.1339     4.9156     3.0634     4.9081 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   H  15    1.0828     2.0790     0.0000 
   H  16    2.7431     3.2069     2.4758     0.0000 
   H  17    3.5192     4.4726     2.4759     2.8059     0.0000 
   H  18    4.3433     4.8212     3.9197     1.6200     3.2400     0.0000 
   H  19    4.8708     5.7415     3.9197     3.2400     1.6200     2.8059 
   H  20    5.1927     5.8808     4.4700     2.8059     2.8059     1.6199 
   H  21    1.1766     0.6200     2.2063     3.7269     4.6766     5.3469 
   H  22    1.6199     0.6200     2.6981     3.6055     5.0728     5.1927 
   H  23    1.1766     0.6200     2.1321     2.7290     4.3482     4.3206 

              H  19      H  20      H  21      H  22      H  23
              -------------------------------------------------------
   H  19    0.0000 
   H  20    1.6200     0.0000 
   H  21    6.0473     6.3190     0.0000 
   H  22    6.3006     6.3492     0.8768     0.0000 
   H  23    5.4888     5.4779     1.2399     0.8768     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0393827520
   O   2   -0.4476564415
   O   3   -0.2750870698
   O   4   -0.2511326227
   C   5    0.2004980922
   C   6    0.0012880249
   C   7   -0.0546120078
   C   8   -0.0546120078
   C   9   -0.0613737948
   C  10   -0.0613737948
   C  11    0.2668543858
   C  12   -0.0617385077
   C  13    0.3049622441
   C  14    0.0332644751
   H  15    0.0880159524
   H  16    0.0621574371
   H  17    0.0621574371
   H  18    0.0617680279
   H  19    0.0617680279
   H  20    0.0617583679
   H  21    0.0341588420
   H  22    0.0341588420
   H  23    0.0341588420


BOND ANGLES
   5    2   13   C3   O3   C2    120.001
   2    5    6   O3   C3  Car    120.001
   2    5   11   O3   C3   C2    120.001
   2    5   15   O3   C3   HC     59.999
   6    5   11  Car   C3   C2    119.998
   6    5   15  Car   C3   HC    179.974
  11    5   15   C2   C3   HC     60.002
   5    6    7   C3  Car  Car    120.001
   5    6    8   C3  Car  Car    119.998
   7    6    8  Car  Car  Car    120.001
   6    7    9  Car  Car  Car    120.001
   6    7   16  Car  Car   HC    119.998
   9    7   16  Car  Car   HC    120.002
   6    8   10  Car  Car  Car    119.998
   6    8   17  Car  Car   HC    120.000
  10    8   17  Car  Car   HC    120.002
   7    9   12  Car  Car  Car    120.001
   7    9   18  Car  Car   HC    120.002
  12    9   18  Car  Car   HC    119.998
   8   10   12  Car  Car  Car    119.998
   8   10   19  Car  Car   HC    120.002
  12   10   19  Car  Car   HC    120.000
   1   11    3   Cl   C2   O2    120.001
   1   11    5   Cl   C2   C3    119.998
   3   11    5   O2   C2   C3    120.001
   9   12   10  Car  Car  Car    120.001
   9   12   20  Car  Car   HC    120.001
  10   12   20  Car  Car   HC    119.998
   2   13    4   O3   C2   O2    120.001
   2   13   14   O3   C2   C3    120.001
   4   13   14   O2   C2   C3    119.999
  13   14   21   C2   C3   HC     89.999
  13   14   22   C2   C3   HC    179.974
  13   14   23   C2   C3   HC     90.001
  21   14   22   HC   C3   HC     90.000
  21   14   23   HC   C3   HC    179.974
  22   14   23   HC   C3   HC     90.000


TORSION ANGLES
  13    2    5    6    179.974
  13    2    5   11      0.026
  13    2    5   15      0.026
   5    2   13    4      0.026
   5    2   13   14    179.974
   2    5    6    7      0.026
   2    5    6    8    179.974
  11    5    6    7    179.974
  11    5    6    8      0.026
  15    5    6    7    180.000
  15    5    6    8    180.000
   2    5   11    1      0.026
   2    5   11    3    179.974
   6    5   11    1    179.974
   6    5   11    3      0.026
  15    5   11    1      0.026
  15    5   11    3    179.974
   5    6    7    9    179.974
   5    6    7   16      0.026
   8    6    7    9      0.026
   8    6    7   16    179.974
   5    6    8   10    179.974
   5    6    8   17      0.026
   7    6    8   10      0.026
   7    6    8   17    179.974
   6    7    9   12      0.026
   6    7    9   18    179.974
  16    7    9   12    179.974
  16    7    9   18      0.026
   6    8   10   12      0.026
   6    8   10   19    179.974
  17    8   10   12    179.974
  17    8   10   19      0.026
   7    9   12   10      0.026
   7    9   12   20    179.974
  18    9   12   10    179.974
  18    9   12   20      0.026
   8   10   12    9      0.026
   8   10   12   20    179.974
  19   10   12    9    179.974
  19   10   12   20      0.026
   2   13   14   21    179.974
   2   13   14   22    179.974
   2   13   14   23      0.026
   4   13   14   21      0.026
   4   13   14   22      0.026
   4   13   14   23    179.974


CHIRAL ATOMS
   4   13   14   23    179.974