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3-fluoro-5-iodo-4-methyl-benzoic acid
3-fluoro-5-iodo-4-methyl-benzoic acid ID: AN-26964
CAS:861905-94-4
Supplier:AN PharmaTech Co Ltd

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SMILES:Ic1c(c(F)cc(c1)C(=O)O)C	44479445
FORMULA: C8H6FIO2
MASS: 280.0349
EXACT MASS: 279.9396557
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    3.6055     4.3589     0.0000 
   O   4    4.3589     3.6055     1.7321     0.0000 
   C   5    1.7321     1.7320     3.6056     3.6055     0.0000 
   C   6    2.6458     2.6457     1.7321     1.7320     2.0000     0.0000 
   C   7    1.0000     2.6458     3.0000     3.4641     1.0001     1.7321 
   C   8    2.6458     1.0000     3.4641     3.0000     1.0000     1.7320 
   C   9    1.7320     3.0000     2.0000     2.6458     1.7321     1.0001 
   C  10    3.0000     1.7320     2.6458     2.0000     1.7320     1.0000 
   C  11    2.0000     2.0000     4.5826     4.5826     1.0000     3.0000 
   C  12    3.4641     3.4641     1.0001     1.0000     3.0000     1.0000 
   H  13    1.8397     3.6200     1.7732     2.8292     2.2901     1.4158 
   H  14    3.6200     1.8397     2.8292     1.7732     2.2900     1.4157 
   H  15    2.5559     1.4955     4.7390     4.5067     1.1766     3.0634 
   H  16    2.3716     2.3715     5.1927     5.1927     1.6200     3.6200 
   H  17    1.4956     2.5558     4.5067     4.7390     1.1766     3.0634 
   H  18    4.2100     4.8708     0.6200     1.8397     4.2101     2.2901 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.0000     2.0000     0.0000 
   C  10    2.0000     1.0000     1.7321     0.0000 
   C  11    1.7321     1.7320     2.6458     2.6457     0.0000 
   C  12    2.6458     2.6457     1.7321     1.7320     4.0000     0.0000 
   H  13    1.4158     2.6200     0.6200     2.2901     3.1408     1.8397 
   H  14    2.6200     1.4158     2.2901     0.6200     3.1407     1.8396 
   H  15    2.1115     1.5200     2.9083     2.5121     0.6200     4.0478 
   H  16    2.2901     2.2901     3.2380     3.2380     0.6200     4.6200 
   H  17    1.5201     2.1114     2.5121     2.9083     0.6200     4.0478 
   H  18    3.6200     4.0131     2.6200     3.1408     5.1927     1.4158 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.8059     0.0000 
   H  15    3.4625     2.9170     0.0000 
   H  16    3.7058     3.7058     0.8768     0.0000 
   H  17    2.9171     3.4624     1.2400     0.8768     0.0000 
   H  18    2.3716     3.2380     5.3313     5.8050     5.1259     0.0000 




ATOMIC CHARGES
   I   1   -0.0434328871
   F   2   -0.2051576833
   O   3   -0.4771234111
   O   4   -0.2451291344
   C   5   -0.0021393182
   C   6    0.0625340058
   C   7    0.0197764747
   C   8    0.1280487631
   C   9   -0.0342004594
   C  10   -0.0121575335
   C  11   -0.0360012179
   C  12    0.3369218332
   H  13    0.0636056052
   H  14    0.0654333578
   H  15    0.0278711493
   H  16    0.0278711493
   H  17    0.0278711493
   H  18    0.2954081571


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


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