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(5-chloro-2-thienyl)boronic acid
(5-chloro-2-thienyl)boronic acid ID: AN-31211
CAS:162607-18-3
Supplier:AN PharmaTech Co Ltd

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SMILES:Clc1sc(cc1)B(O)O	2734324
FORMULA: C4H4BClO2S
MASS: 162.4024
EXACT MASS: 161.9713584
INTERATOMIC DISTANCES

             Cl   1      S   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   S   2    1.7820     0.0000 
   O   3    4.3155     2.6767     0.0000 
   O   4    3.8543     2.0886     1.7321     0.0000 
   C   5    2.5876     0.9999     1.7321     1.7320     0.0000 
   C   6    2.5876     1.6180     2.0885     2.6767     1.0000     0.0000 
   C   7    1.7821     1.6180     3.0608     3.3318     1.6180     1.0000 
   C   8    1.0000     0.9999     3.3317     3.0608     1.6180     1.6180 
   B   9    3.5202     1.7820     1.0000     1.0000     1.0000     1.7821 
   H  10    3.1609     2.2159     1.9696     2.9537     1.4538     0.6200 
   H  11    1.9763     2.2160     3.5405     3.9408     2.2161     1.4538 
   H  12    4.8764     3.1840     0.6200     1.8397     2.2901     2.7084 
   H  13    4.4733     2.7084     1.8397     0.6200     2.2900     3.1840 

              C   7      C   8      B   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   B   9    2.5876     2.5876     0.0000 
   H  10    1.4537     2.2160     1.9763     0.0000 
   H  11    0.6201     1.4538     3.1610     1.7289     0.0000 
   H  12    3.6771     3.9055     1.4158     2.5720     4.1605     0.0000 
   H  13    3.9055     3.6770     1.4157     3.3853     4.5060     1.7321 

              H  13
              -----------
   H  13    0.0000 



ATOMIC CHARGES
  Cl   1    0.0000000000
   S   2    0.0000000000
   O   3    0.0000000000
   O   4    0.0000000000
   C   5    0.0000000000
   C   6    0.0000000000
   C   7    0.0000000000
   C   8    0.0000000000
   B   9    0.0000000000
   H  10    0.0000000000
   H  11    0.0000000000
   H  12    0.0000000000
   H  13    0.0000000000


BOND ANGLES
   5    2    8  Car   S2  Car    108.007
   9    3   12   B2   O3   HO    119.996
   9    4   13   B2   O3   HO    120.002
   2    5    6   S2  Car  Car    107.998
   2    5    9   S2  Car   B2    126.005
   6    5    9  Car  Car   B2    125.997
   5    6    7  Car  Car  Car    107.998
   5    6   10  Car  Car   HC    126.004
   7    6   10  Car  Car   HC    125.997
   6    7    8  Car  Car  Car    107.998
   6    7   11  Car  Car   HC    126.005
   8    7   11  Car  Car   HC    125.997
   1    8    2   Cl  Car   S2    126.005
   1    8    7   Cl  Car  Car    125.997
   2    8    7   S2  Car  Car    107.998
   3    9    4   O3   B2   O3    120.005
   3    9    5   O3   B2  Car    119.997
   4    9    5   O3   B2  Car    119.998


TORSION ANGLES
   8    2    5    6      0.026
   8    2    5    9    179.974
   5    2    8    1    179.974
   5    2    8    7      0.026
  12    3    9    4      0.026
  12    3    9    5    179.974
  13    4    9    3      0.026
  13    4    9    5    179.974
   2    5    6    7      0.026
   2    5    6   10    179.974
   9    5    6    7    179.974
   9    5    6   10      0.026
   2    5    9    3    179.974
   2    5    9    4      0.026
   6    5    9    3      0.026
   6    5    9    4    179.974
   5    6    7    8      0.026
   5    6    7   11    179.974
  10    6    7    8    179.974
  10    6    7   11      0.026
   6    7    8    1    179.974
   6    7    8    2      0.026
  11    7    8    1      0.026
  11    7    8    2    179.974