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Methyl 4-hydroxy-3-iodobenzoate
Methyl 4-hydroxy-3-iodobenzoate ID: API-9419
CAS:15126-06-4
Supplier:APIchem

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SMILES:Ic1cc(ccc1O)C(=O)OC	ChemMol.com
FORMULA: C8H7IO3
MASS: 278.0439
EXACT MASS: 277.9439921
INTERATOMIC DISTANCES

              I   1      O   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   I   1    0.0000 
   O   2    4.3589     0.0000 
   O   3    2.0000     4.5826     0.0000 
   O   4    3.6055     1.7321     4.5826     0.0000 
   C   5    2.6457     1.7321     3.0000     1.7320     0.0000 
   C   6    1.7320     2.6458     2.6457     2.0000     1.0000     0.0000 
   C   7    3.0000     2.0000     2.6458     2.6458     1.0001     1.7321 
   C   8    1.7320     3.6056     1.0000     3.6055     2.0000     1.7320 
   C   9    1.0000     3.4641     1.7320     3.0000     1.7320     1.0000 
   C  10    2.6458     3.0000     1.7321     3.4641     1.7321     2.0000 
   C  11    3.4641     1.0001     4.0000     1.0000     1.0000     1.7320 
   C  12    5.1962     1.0000     5.5678     2.0000     2.6458     3.4641 
   H  13    1.8397     2.8292     3.1407     1.7732     1.4157     0.6200 
   H  14    3.6200     1.7732     3.1408     2.8292     1.4158     2.2901 
   H  15    3.1408     3.3533     1.8397     4.0130     2.2901     2.6200 
   H  16    5.5323     1.1766     5.6972     2.5559     2.9083     3.8121 
   H  17    5.7415     1.6200     6.1810     2.3716     3.2380     4.0131 
   H  18    4.9156     1.1766     5.5055     1.4956     2.5121     3.1995 
   H  19    2.6200     4.8212     0.6201     5.0104     3.3533     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    3.0000     4.5826     4.3589     4.0000     1.7321     0.0000 
   H  13    2.2901     2.2900     1.4158     2.6200     1.8396     3.5192 
   H  14    0.6200     2.2901     2.6200     1.4158     1.8397     2.7431 
   H  15    1.4158     1.4158     2.2901     0.6200     3.1408     4.3433 
   H  16    3.0634     4.7390     4.6403     4.0478     2.1115     0.6200 
   H  17    3.6200     5.1927     4.9340     4.6200     2.2901     0.6200 
   H  18    3.0634     4.5067     4.1517     4.0478     1.5201     0.6200 
   H  19    2.8292     1.4158     2.2901     1.8397     4.3433     5.8193 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.8059     0.0000 
   H  15    3.2400     1.6200     0.0000 
   H  16    3.9475     2.6913     4.3108     0.0000 
   H  17    4.0130     3.3533     4.9591     0.8768     0.0000 
   H  18    3.1552     2.9282     4.4626     1.2400     0.8768     0.0000 
   H  19    3.6739     3.2380     1.7320     5.8870     6.4384     5.8173 

              H  19
              -----------
   H  19    0.0000 



ATOMIC CHARGES
   I   1   -0.0400273447
   O   2   -0.4644501644
   O   3   -0.5057297522
   O   4   -0.2449705593
   C   5    0.0601895719
   C   6   -0.0311055015
   C   7   -0.0442583209
   C   8    0.1299530256
   C   9    0.0555048487
   C  10   -0.0183695511
   C  11    0.3389598714
   C  12    0.0819945625
   H  13    0.0637110651
   H  14    0.0626776683
   H  15    0.0654472867
   H  16    0.0660980657
   H  17    0.0660980657
   H  18    0.0660980657
   H  19    0.2921790967


BOND ANGLES
  11    2   12   C2   O3   C3    119.998
   8    3   19  Car   O3   HO    119.997
   6    5    7  Car  Car  Car    120.001
   6    5   11  Car  Car   C2    120.001
   7    5   11  Car  Car   C2    119.998
   5    6    9  Car  Car  Car    120.001
   5    6   13  Car  Car   HC    119.998
   9    6   13  Car  Car   HC    120.002
   5    7   10  Car  Car  Car    119.998
   5    7   14  Car  Car   HC    120.000
  10    7   14  Car  Car   HC    120.002
   3    8    9   O3  Car  Car    120.001
   3    8   10   O3  Car  Car    119.998
   9    8   10  Car  Car  Car    120.001
   1    9    6    I  Car  Car    120.001
   1    9    8    I  Car  Car    119.999
   6    9    8  Car  Car  Car    120.001
   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    4   O3   C2   O2    120.001
   2   11    5   O3   C2  Car    119.998
   4   11    5   O2   C2  Car    120.001
   2   12   16   O3   C3   HC     90.000
   2   12   17   O3   C3   HC    179.974
   2   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    2   11    4      0.026
  12    2   11    5    179.974
  11    2   12   16    179.974
  11    2   12   17    180.000
  11    2   12   18      0.026
  19    3    8    9    179.974
  19    3    8   10      0.026
   7    5    6    9      0.026
   7    5    6   13    179.974
  11    5    6    9    179.974
  11    5    6   13      0.026
   6    5    7   10      0.026
   6    5    7   14    179.974
  11    5    7   10    179.974
  11    5    7   14      0.026
   6    5   11    2    179.974
   6    5   11    4      0.026
   7    5   11    2      0.026
   7    5   11    4    179.974
   5    6    9    1    179.974
   5    6    9    8      0.026
  13    6    9    1      0.026
  13    6    9    8    179.974
   5    7   10    8      0.026
   5    7   10   15    179.974
  14    7   10    8    179.974
  14    7   10   15      0.026
   3    8    9    1      0.026
   3    8    9    6    179.974
  10    8    9    1    179.974
  10    8    9    6      0.026
   3    8   10    7    179.974
   3    8   10   15      0.026
   9    8   10    7      0.026
   9    8   10   15    179.974