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3-Iodo-4-methoxy-benzoic acid methyl ester
3-Iodo-4-methoxy-benzoic acid methyl ester ID: API-9451
CAS:35387-93-0
Supplier:APIchem

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SMILES:Ic1c(OC)ccc(c1)C(=O)OC	ChemMol.com
FORMULA: C9H9IO3
MASS: 292.0704
EXACT MASS: 291.9596421
INTERATOMIC DISTANCES

              I   1      O   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   I   1    0.0000 
   O   2    2.0000     0.0000 
   O   3    4.3589     4.5826     0.0000 
   O   4    3.6055     4.5826     1.7321     0.0000 
   C   5    2.6457     3.0000     1.7321     1.7320     0.0000 
   C   6    1.7320     1.0000     3.6056     3.6055     2.0000     0.0000 
   C   7    1.7320     2.6457     2.6458     2.0000     1.0000     1.7320 
   C   8    3.0000     2.6458     2.0000     2.6458     1.0001     1.7321 
   C   9    1.0000     1.7320     3.4641     3.0000     1.7320     1.0000 
   C  10    2.6458     1.7321     3.0000     3.4641     1.7321     1.0001 
   C  11    3.4641     4.0000     1.0001     1.0000     1.0000     3.0000 
   C  12    3.0000     1.0001     5.0000     5.2915     3.6056     1.7321 
   C  13    5.1962     5.5678     1.0000     2.0000     2.6458     4.5826 
   H  14    1.8397     3.1407     2.8292     1.7732     1.4157     2.2900 
   H  15    3.6200     3.1408     1.7732     2.8292     1.4158     2.2901 
   H  16    3.1408     1.8397     3.3533     4.0130     2.2901     1.4158 
   H  17    3.0634     1.1766     5.5456     5.7166     4.0750     2.1114 
   H  18    3.6200     1.6200     5.3371     5.7745     4.0601     2.2901 
   H  19    3.0634     1.1767     4.4739     4.9081     3.1880     1.5201 
   H  20    5.5323     5.6972     1.1766     2.5559     2.9083     4.7390 
   H  21    5.7415     6.1810     1.6200     2.3716     3.2380     5.1927 
   H  22    4.9156     5.5055     1.1766     1.4956     2.5121     4.5067 

              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    1.7320     1.7321     2.6457     2.6458     0.0000 
   C  12    3.4641     3.0000     2.6458     2.0000     4.5826     0.0000 
   C  13    3.4641     3.0000     4.3589     4.0000     1.7321     6.0000 
   H  14    0.6200     2.2901     1.4158     2.6200     1.8396     4.0130 
   H  15    2.2901     0.6200     2.6200     1.4158     1.8397     3.3533 
   H  16    2.6200     1.4158     2.2901     0.6200     3.1408     1.7732 
   H  17    3.8121     3.5505     2.9083     2.5558     5.0675     0.6200 
   H  18    4.0130     3.3533     3.2380     2.3716     5.0104     0.6200 
   H  19    3.1995     2.4825     2.5121     1.4956     4.1339     0.6200 
   H  20    3.8121     3.0634     4.6403     4.0478     2.1115     6.0319 
   H  21    4.0131     3.6200     4.9340     4.6200     2.2901     6.6200 
   H  22    3.1995     3.0634     4.1517     4.0478     1.5201     6.0319 

              C  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   H  14    3.5192     0.0000 
   H  15    2.7431     2.8059     0.0000 
   H  16    4.3433     3.2400     1.6200     0.0000 
   H  17    6.5442     4.3170     3.9390     2.3825     0.0000 
   H  18    6.3328     4.5801     3.6200     2.0000     0.8768     0.0000 
   H  19    5.4719     3.7870     2.7824     1.1752     1.2399     0.8768 
   H  20    0.6200     3.9475     2.6913     4.3108     6.6027     6.3105 
   H  21    0.6200     4.0130     3.3533     4.9591     7.1636     6.9508 
   H  22    0.6200     3.1552     2.9282     4.4626     6.5442     6.4152 

              H  19      H  20      H  21      H  22
              --------------------------------------------
   H  19    0.0000 
   H  20    5.4719     0.0000 
   H  21    6.0910     0.8768     0.0000 
   H  22    5.5417     1.2400     0.8768     0.0000 



ATOMIC CHARGES
   I   1   -0.0400206303
   O   2   -0.4940734186
   O   3   -0.4644501644
   O   4   -0.2449705593
   C   5    0.0601897237
   C   6    0.1331844160
   C   7   -0.0310989514
   C   8   -0.0442519166
   C   9    0.0557293891
   C  10   -0.0181444416
   C  11    0.3389598720
   C  12    0.0788340130
   C  13    0.0819945625
   H  14    0.0637111412
   H  15    0.0626777423
   H  16    0.0654537342
   H  17    0.0659937636
   H  18    0.0659937636
   H  19    0.0659937636
   H  20    0.0660980657
   H  21    0.0660980657
   H  22    0.0660980657


BOND ANGLES
   6    2   12  Car   O3   C3    119.998
  11    3   13   C2   O3   C3    119.998
   7    5    8  Car  Car  Car    120.001
   7    5   11  Car  Car   C2    120.001
   8    5   11  Car  Car   C2    119.998
   2    6    9   O3  Car  Car    120.001
   2    6   10   O3  Car  Car    119.998
   9    6   10  Car  Car  Car    120.001
   5    7    9  Car  Car  Car    120.001
   5    7   14  Car  Car   HC    119.998
   9    7   14  Car  Car   HC    120.002
   5    8   10  Car  Car  Car    119.998
   5    8   15  Car  Car   HC    120.000
  10    8   15  Car  Car   HC    120.002
   1    9    6    I  Car  Car    119.999
   1    9    7    I  Car  Car    120.001
   6    9    7  Car  Car  Car    120.001
   6   10    8  Car  Car  Car    119.998
   6   10   16  Car  Car   HC    120.000
   8   10   16  Car  Car   HC    120.002
   3   11    4   O3   C2   O2    120.001
   3   11    5   O3   C2  Car    119.998
   4   11    5   O2   C2  Car    120.001
   2   12   17   O3   C3   HC     89.996
   2   12   18   O3   C3   HC    179.974
   2   12   19   O3   C3   HC     90.004
  17   12   18   HC   C3   HC     90.000
  17   12   19   HC   C3   HC    179.974
  18   12   19   HC   C3   HC     90.000
   3   13   20   O3   C3   HC     90.000
   3   13   21   O3   C3   HC    179.974
   3   13   22   O3   C3   HC     90.000
  20   13   21   HC   C3   HC     90.000
  20   13   22   HC   C3   HC    179.974
  21   13   22   HC   C3   HC     90.000


TORSION ANGLES
  12    2    6    9    179.974
  12    2    6   10      0.026
   6    2   12   17    179.974
   6    2   12   18    179.974
   6    2   12   19      0.026
  13    3   11    4      0.026
  13    3   11    5    179.974
  11    3   13   20    179.974
  11    3   13   21    180.000
  11    3   13   22      0.026
   8    5    7    9      0.026
   8    5    7   14    179.974
  11    5    7    9    179.974
  11    5    7   14      0.026
   7    5    8   10      0.026
   7    5    8   15    179.974
  11    5    8   10    179.974
  11    5    8   15      0.026
   7    5   11    3    179.974
   7    5   11    4      0.026
   8    5   11    3      0.026
   8    5   11    4    179.974
   2    6    9    1      0.026
   2    6    9    7    179.974
  10    6    9    1    179.974
  10    6    9    7      0.026
   2    6   10    8    179.974
   2    6   10   16      0.026
   9    6   10    8      0.026
   9    6   10   16    179.974
   5    7    9    1    179.974
   5    7    9    6      0.026
  14    7    9    1      0.026
  14    7    9    6    179.974
   5    8   10    6      0.026
   5    8   10   16    179.974
  15    8   10    6    179.974
  15    8   10   16      0.026