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4-cyano-2-fluoro-benzoic acid
4-cyano-2-fluoro-benzoic acid ID: AN-12493
CAS:164149-28-4
Supplier:AN PharmaTech Co Ltd

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SMILES:Fc1c(ccc(c1)C#N)C(=O)O	590659
FORMULA: C8H4FNO2
MASS: 165.1213
EXACT MASS: 165.0226066
INTERATOMIC DISTANCES

              F   1      O   2      O   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   F   1    0.0000 
   O   2    3.0000     0.0000 
   O   3    1.7320     1.7321     0.0000 
   N   4    4.3589     5.5678     5.5678     0.0000 
   C   5    1.7320     1.7321     1.7320     4.0000     0.0000 
   C   6    1.0000     2.6458     2.0000     3.6055     1.0000     0.0000 
   C   7    2.6458     2.0000     2.6458     3.6056     1.0001     1.7321 
   C   8    2.6457     3.6056     3.6055     2.0000     2.0000     1.7320 
   C   9    1.7320     3.4641     3.0000     2.6457     1.7320     1.0000 
   C  10    3.0000     3.0000     3.4641     2.6458     1.7321     2.0000 
   C  11    2.0000     1.0001     1.0000     5.0000     1.0000     1.7320 
   C  12    3.4641     4.5826     4.5826     1.0000     3.0000     2.6457 
   H  13    3.1408     1.7732     2.8292     4.0601     1.4158     2.2901 
   H  14    1.8397     4.0130     3.3533     2.6008     2.2900     1.4158 
   H  15    3.6200     3.3533     4.0130     2.6009     2.2901     2.6200 
   H  16    3.3533     0.6200     1.8397     6.1810     2.2901     3.1408 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    2.0000     1.0000     0.0000 
   C  10    1.0000     1.0001     1.7321     0.0000 
   C  11    1.7321     3.0000     2.6457     2.6458     0.0000 
   C  12    2.6458     1.0000     1.7320     1.7321     4.0000     0.0000 
   H  13    0.6200     2.2901     2.6200     1.4158     1.8397     3.1408 
   H  14    2.6200     1.4157     0.6200     2.2901     3.1407     1.8396 
   H  15    1.4158     1.4158     2.2901     0.6200     3.1408     1.8397 
   H  16    2.6200     4.2101     4.0131     3.6200     1.4158     5.1927 

              H  13      H  14      H  15      H  16
              --------------------------------------------
   H  13    0.0000 
   H  14    3.2400     0.0000 
   H  15    1.6200     2.8059     0.0000 
   H  16    2.3716     4.5380     3.9665     0.0000 



ATOMIC CHARGES
   F   1   -0.2045940620
   O   2   -0.4770616638
   O   3   -0.2450294717
   N   4   -0.1908680418
   C   5    0.0939701924
   C   6    0.1385538291
   C   7   -0.0437622350
   C   8    0.0545279823
   C   9   -0.0082524077
   C  10   -0.0434009910
   C  11    0.3395998834
   C  12    0.0992432112
   H  13    0.0626897587
   H  14    0.0659188501
   H  15    0.0630558951
   H  16    0.2954092707


BOND ANGLES
  11    2   16   C2   O3   HO    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    F  Car  Car    119.999
   1    6    9    F  Car  Car    120.001
   5    6    9  Car  Car  Car    120.001
   5    7   10  Car  Car  Car    119.998
   5    7   13  Car  Car   HC    120.000
  10    7   13  Car  Car   HC    120.002
   9    8   10  Car  Car  Car    120.001
   9    8   12  Car  Car   C1    120.001
  10    8   12  Car  Car   C1    119.998
   6    9    8  Car  Car  Car    120.001
   6    9   14  Car  Car   HC    120.002
   8    9   14  Car  Car   HC    119.998
   7   10    8  Car  Car  Car    119.998
   7   10   15  Car  Car   HC    120.002
   8   10   15  Car  Car   HC    120.000
   2   11    3   O3   C2   O2    120.001
   2   11    5   O3   C2  Car    119.998
   3   11    5   O2   C2  Car    120.001
   4   12    8   N1   C1  Car    179.974


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