Sign In Join Free

Products Information

4-fluoro-2-iodo-benzoic acid
4-fluoro-2-iodo-benzoic acid ID: AN-12446
CAS:56096-89-0
Supplier:AN PharmaTech Co Ltd

Get a quote


SMILES:Ic1c(ccc(F)c1)C(=O)O	12520164
FORMULA: C7H4FIO2
MASS: 266.0083
EXACT MASS: 265.9240056
INTERATOMIC DISTANCES

              I   1      F   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   I   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 
   H  12    3.1408     3.1408     1.7732     2.8292     1.4158     2.2901 
   H  13    1.8397     1.8396     4.0130     3.3533     2.2900     1.4158 
   H  14    3.6200     1.8397     3.3533     4.0130     2.2901     2.6200 
   H  15    3.3533     5.1927     0.6200     1.8397     2.2901     3.1408 

              C   7      C   8      C   9      C  10      C  11      H  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 
   H  12    0.6200     2.6200     1.4158     2.2901     1.8397     0.0000 
   H  13    2.6200     0.6200     2.2901     1.4157     3.1407     3.2400 
   H  14    1.4158     2.2901     0.6200     1.4158     3.1408     1.6200 
   H  15    2.6200     4.0131     3.6200     4.2101     1.4158     2.3716 

              H  13      H  14      H  15
              ---------------------------------
   H  13    0.0000 
   H  14    2.8059     0.0000 
   H  15    4.5380     3.9665     0.0000 



ATOMIC CHARGES
   I   1   -0.0428887482
   F   2   -0.2054549103
   O   3   -0.4771020676
   O   4   -0.2450946792
   C   5    0.0720673235
   C   6    0.0300411134
   C   7   -0.0440538499
   C   8   -0.0125318759
   C   9   -0.0256128790
   C  10    0.1244253125
   C  11    0.3378135366
   H  12    0.0626816492
   H  13    0.0656692926
   H  14    0.0646322341
   H  15    0.2954085483


BOND ANGLES
  11    3   15   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    I  Car  Car    119.999
   1    6    8    I  Car  Car    120.001
   5    6    8  Car  Car  Car    120.001
   5    7    9  Car  Car  Car    119.998
   5    7   12  Car  Car   HC    120.000
   9    7   12  Car  Car   HC    120.002
   6    8   10  Car  Car  Car    120.001
   6    8   13  Car  Car   HC    120.002
  10    8   13  Car  Car   HC    119.998
   7    9   10  Car  Car  Car    119.998
   7    9   14  Car  Car   HC    120.002
  10    9   14  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


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