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methyl 2-chloro-4-fluoro-benzoate
methyl 2-chloro-4-fluoro-benzoate ID: AN-35676
CAS:85953-29-3
Supplier:AN PharmaTech Co Ltd

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SMILES:Clc1c(ccc(F)c1)C(=O)OC	2763551
FORMULA: C8H6ClFO2
MASS: 188.5834
EXACT MASS: 188.0040353
INTERATOMIC DISTANCES

             Cl   1      F   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
  Cl   1    0.0000 
   F   2    3.4641     0.0000 
   O   3    3.0000     4.5826     0.0000 
   O   4    1.7320     4.5826     1.7321     0.0000 
   C   5    1.7320     3.0000     1.7321     1.7320     0.0000 
   C   6    1.0000     2.6457     2.6458     2.0000     1.0000     0.0000 
   C   7    2.6458     2.6458     2.0000     2.6458     1.0001     1.7321 
   C   8    1.7320     1.7320     3.4641     3.0000     1.7320     1.0000 
   C   9    3.0000     1.7321     3.0000     3.4641     1.7321     2.0000 
   C  10    2.6457     1.0000     3.6056     3.6055     2.0000     1.7320 
   C  11    2.0000     4.0000     1.0001     1.0000     1.0000     1.7320 
   C  12    3.6056     5.5678     1.0000     2.0000     2.6458     3.4641 
   H  13    3.1408     3.1408     1.7732     2.8292     1.4158     2.2901 
   H  14    1.8397     1.8396     4.0130     3.3533     2.2900     1.4158 
   H  15    3.6200     1.8397     3.3533     4.0130     2.2901     2.6200 
   H  16    4.0751     5.6972     1.1766     2.5559     2.9083     3.8121 
   H  17    4.0601     6.1810     1.6200     2.3716     3.2380     4.0131 
   H  18    3.1879     5.5055     1.1766     1.4956     2.5121     3.1995 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.0000     1.7321     0.0000 
   C  10    1.7321     1.0000     1.0001     0.0000 
   C  11    1.7321     2.6457     2.6458     3.0000     0.0000 
   C  12    3.0000     4.3589     4.0000     4.5826     1.7321     0.0000 
   H  13    0.6200     2.6200     1.4158     2.2901     1.8397     2.7431 
   H  14    2.6200     0.6200     2.2901     1.4157     3.1407     4.8708 
   H  15    1.4158     2.2901     0.6200     1.4158     3.1408     4.3433 
   H  16    3.0634     4.6403     4.0478     4.7390     2.1115     0.6200 
   H  17    3.6200     4.9340     4.6200     5.1927     2.2901     0.6200 
   H  18    3.0634     4.1517     4.0478     4.5067     1.5201     0.6200 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    3.2400     0.0000 
   H  15    1.6200     2.8059     0.0000 
   H  16    2.6913     5.1887     4.3108     0.0000 
   H  17    3.3533     5.4271     4.9591     0.8768     0.0000 
   H  18    2.9282     4.6147     4.4626     1.2400     0.8768     0.0000 




ATOMIC CHARGES
  Cl   1   -0.0826103626
   F   2   -0.2054413004
   O   3   -0.4644188293
   O   4   -0.2449199422
   C   5    0.0774055149
   C   6    0.0576381775
   C   7   -0.0436376723
   C   8   -0.0073135104
   C   9   -0.0255865297
   C  10    0.1248256473
   C  11    0.3403490634
   C  12    0.0819951440
   H  13    0.0626947685
   H  14    0.0660930665
   H  15    0.0646325605
   H  16    0.0660980681
   H  17    0.0660980681
   H  18    0.0660980681


BOND ANGLES
  11    3   12   C2   O3   C3    119.998
   6    5    7  Car  Car  Car    120.001
   6    5   11  Car  Car   C2    120.001
   7    5   11  Car  Car   C2    119.998
   1    6    5   Cl  Car  Car    119.999
   1    6    8   Cl  Car  Car    120.001
   5    6    8  Car  Car  Car    120.001
   5    7    9  Car  Car  Car    119.998
   5    7   13  Car  Car   HC    120.000
   9    7   13  Car  Car   HC    120.002
   6    8   10  Car  Car  Car    120.001
   6    8   14  Car  Car   HC    120.002
  10    8   14  Car  Car   HC    119.998
   7    9   10  Car  Car  Car    119.998
   7    9   15  Car  Car   HC    120.002
  10    9   15  Car  Car   HC    120.000
   2   10    8    F  Car  Car    120.001
   2   10    9    F  Car  Car    119.998
   8   10    9  Car  Car  Car    120.001
   3   11    4   O3   C2   O2    120.001
   3   11    5   O3   C2  Car    119.998
   4   11    5   O2   C2  Car    120.001
   3   12   16   O3   C3   HC     90.000
   3   12   17   O3   C3   HC    179.974
   3   12   18   O3   C3   HC     90.000
  16   12   17   HC   C3   HC     90.000
  16   12   18   HC   C3   HC    179.974
  17   12   18   HC   C3   HC     90.000


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