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4-Methylbenzoyl chloride
4-Methylbenzoyl chloride ID: API-42711
CAS:874-60-2
Supplier:APIchem

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SMILES:ClC(=O)c1ccc(cc1)C	ChemMol.com
FORMULA: C8H7ClO
MASS: 154.5936
EXACT MASS: 154.0185425
INTERATOMIC DISTANCES

             Cl   1      O   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   O   2    1.7320     0.0000 
   C   3    3.6055     3.6055     0.0000 
   C   4    1.7320     1.7320     2.0000     0.0000 
   C   5    3.0000     3.4641     1.0000     1.7320     0.0000 
   C   6    3.4641     3.0000     1.0000     1.7320     1.7320     0.0000 
   C   7    2.0000     2.6457     1.7320     1.0000     1.0000     2.0000 
   C   8    2.6457     2.0000     1.7320     1.0000     2.0000     1.0000 
   C   9    4.5826     4.5826     1.0000     3.0000     1.7320     1.7320 
   C  10    1.0000     1.0000     3.0000     1.0000     2.6457     2.6457 
   H  11    3.3533     4.0130     1.4158     2.2901     0.6201     2.2901 
   H  12    4.0130     3.3533     1.4157     2.2900     2.2900     0.6200 
   H  13    1.7733     2.8292     2.2901     1.4158     1.4158     2.6200 
   H  14    2.8291     1.7732     2.2900     1.4157     2.6199     1.4158 
   H  15    4.7390     4.5067     1.1766     3.0634     2.1114     1.5200 
   H  16    5.1927     5.1927     1.6200     3.6200     2.2901     2.2901 
   H  17    4.5067     4.7390     1.1766     3.0634     1.5200     2.1114 

              C   7      C   8      C   9      C  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    2.6457     2.6457     0.0000 
   C  10    1.7320     1.7320     4.0000     0.0000 
   H  11    1.4158     2.6200     1.8397     3.1408     0.0000 
   H  12    2.6199     1.4158     1.8396     3.1407     2.8059     0.0000 
   H  13    0.6201     2.2901     3.1408     1.8397     1.6200     3.2400 
   H  14    2.2900     0.6200     3.1407     1.8396     3.2400     1.6200 
   H  15    2.9083     2.5121     0.6200     4.0478     2.3470     1.4244 
   H  16    3.2380     3.2380     0.6200     4.6200     2.2901     2.2900 
   H  17    2.5121     2.9083     0.6200     4.0478     1.4245     2.3470 

              H  13      H  14      H  15      H  16      H  17
              -------------------------------------------------------
   H  13    0.0000 
   H  14    2.8059     0.0000 
   H  15    3.4625     2.9170     0.0000 
   H  16    3.7058     3.7058     0.8768     0.0000 
   H  17    2.9171     3.4624     1.2400     0.8768     0.0000 



ATOMIC CHARGES
  Cl   1   -0.0382819348
   O   2   -0.2739818210
   C   3   -0.0504068896
   C   4    0.0335729712
   C   5   -0.0581381523
   C   6   -0.0581381523
   C   7   -0.0497964239
   C   8   -0.0497964239
   C   9   -0.0397082881
   C  10    0.2523440809
   H  11    0.0620394933
   H  12    0.0620394933
   H  13    0.0624960916
   H  14    0.0624960916
   H  15    0.0277532880
   H  16    0.0277532880
   H  17    0.0277532880


BOND ANGLES
   5    3    6  Car  Car  Car    119.999
   5    3    9  Car  Car   C3    120.001
   6    3    9  Car  Car   C3    120.001
   7    4    8  Car  Car  Car    119.999
   7    4   10  Car  Car   C2    120.001
   8    4   10  Car  Car   C2    120.001
   3    5    7  Car  Car  Car    120.001
   3    5   11  Car  Car   HC    120.002
   7    5   11  Car  Car   HC    119.997
   3    6    8  Car  Car  Car    120.001
   3    6   12  Car  Car   HC    119.998
   8    6   12  Car  Car   HC    120.002
   4    7    5  Car  Car  Car    120.001
   4    7   13  Car  Car   HC    120.002
   5    7   13  Car  Car   HC    119.997
   4    8    6  Car  Car  Car    120.001
   4    8   14  Car  Car   HC    119.998
   6    8   14  Car  Car   HC    120.002
   3    9   15  Car   C3   HC     90.000
   3    9   16  Car   C3   HC    179.974
   3    9   17  Car   C3   HC     90.000
  15    9   16   HC   C3   HC     90.000
  15    9   17   HC   C3   HC    179.974
  16    9   17   HC   C3   HC     90.000
   1   10    2   Cl   C2   O2    119.999
   1   10    4   Cl   C2  Car    120.001
   2   10    4   O2   C2  Car    120.001


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