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4-(chloromethyl)benzoic acid

4-(chloromethyl)benzoic acid ID: BBC/425
CAS:1642-81-5
Supplier:Aronis

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SMILES:C(=O)(c1ccc(cc1)CCl)O	
FORMULA: C8H7ClO2
MASS: 170.5930
EXACT MASS: 170.0134571
INTERATOMIC DISTANCES

              C   1      C   2      O   3      C   4      C   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.3256     0.0000 
   O   3    1.3250     2.2936     0.0000 
   C   4    2.3122     1.3416     3.5220     0.0000 
   C   5    2.3000     1.3308     2.6493     2.3127     0.0000 
   O   6    1.3231     2.2958     2.2932     2.6654     3.5107     0.0000 
   C   7    3.5180     2.3084     3.9801     2.6699     1.3308     4.6042 
   C   8    3.5247     2.3127     4.6063     1.3308     2.6666     3.9961 
   C   9    3.9956     2.6699     4.7943     2.3084     2.3127     4.7992 
  Cl  10    6.0906     4.7957     6.6391     4.6042     3.9899     7.0316 
   C  11    5.3228     3.9971     6.0901     3.5213     3.5242     6.0973 

              C   7      C   8      C   9     Cl  10      C  11
              -------------------------------------------------------
   C   7    0.0000 
   C   8    2.3127     0.0000 
   C   9    1.3416     1.3308     0.0000 
  Cl  10    2.6591     3.5130     2.2958     0.0000 
   C  11    2.3106     2.3042     1.3272     1.3235     0.0000 



ATOMIC CHARGES
   C   1    0.3877519134
   C   2    0.0797537951
   O   3   -0.2405521962
   C   4    0.0062920895
   C   5    0.0062920895
   O   6   -0.2405521962
   C   7   -0.0028261273
   C   8   -0.0028261273
   C   9   -0.0059198326
  Cl  10   -0.1085310414
   C  11    0.1211176335


BOND ANGLES
   2    1    3  Car  Cac O.co2    119.835
   2    1    6  Car  Cac O.co2    120.172
   3    1    6 O.co2  Cac O.co2    119.993
   1    2    4  Cac  Car  Car    120.194
   1    2    5  Cac  Car  Car    119.951
   4    2    5  Car  Car  Car    119.855
   2    4    8  Car  Car  Car    119.855
   2    5    7  Car  Car  Car    120.289
   5    7    9  Car  Car  Car    119.855
   4    8    9  Car  Car  Car    120.289
   7    9   11  Car  Car   C3    119.946
   7    9    8  Car  Car  Car    119.855
   8    9   11  Car  Car   C3    120.199
   9   11   10  Car   C3   Cl    120.018


TORSION ANGLES
   4    2    1    3    179.974
   4    2    1    6      0.026
   5    2    1    3      0.026
   5    2    1    6    179.974
   8    4    2    1    179.974
   8    4    2    5      0.026
   7    5    2    1    179.974
   7    5    2    4      0.026
   9    7    5    2      0.026
   9    8    4    2      0.026
  11    9    7    5    179.974
   8    9    7    5      0.026
  10   11    9    7      0.026
  10   11    9    8    179.974
   7    9    8    4      0.026
  11    9    8    4    179.974