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3-iodo-4-isopropoxy-benzoic acid
3-iodo-4-isopropoxy-benzoic acid ID: AN-27104
CAS:856167-47-0
Supplier:AN PharmaTech Co Ltd

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SMILES:Ic1c(OC(C)C)ccc(c1)C(=O)O	44828880
FORMULA: C10H11IO3
MASS: 306.0970
EXACT MASS: 305.9752922
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    3.0000     1.0001     5.0000     5.2915     0.0000 
   C   6    1.7320     1.0000     3.6056     3.6055     1.7321     0.0000 
   C   7    3.6056     1.7321     6.0000     6.2450     1.0000     2.6458 
   C   8    3.6055     1.7321     4.5826     5.1962     1.0000     2.0000 
   C   9    1.0000     1.7320     3.4641     3.0000     2.6458     1.0000 
   C  10    2.6458     1.7321     3.0000     3.4641     2.0000     1.0001 
   C  11    2.6457     3.0000     1.7321     1.7320     3.6056     2.0000 
   C  12    1.7320     2.6457     2.6458     2.0000     3.4641     1.7320 
   C  13    3.0000     2.6458     2.0000     2.6458     3.0000     1.7321 
   C  14    3.4641     4.0000     1.0001     1.0000     4.5826     3.0000 
   H  15    2.7431     0.8744     4.3800     4.7100     0.6200     1.2347 
   H  16    3.1879     1.5201     4.0019     4.5762     1.1766     1.4956 
   H  17    4.0601     2.2901     4.4186     5.2330     1.6199     2.3716 
   H  18    4.0751     2.1115     6.0319     6.4446     1.1766     2.9083 
   H  19    4.0601     2.2901     6.6200     6.8428     1.6200     3.2380 
   H  20    3.1879     1.5201     6.0319     6.1022     1.1766     2.5121 
   H  21    4.0750     2.1115     5.1724     5.8161     1.1766     2.5558 
   H  22    3.1408     1.8397     3.3533     4.0130     1.7732     1.4158 
   H  23    1.8397     3.1407     2.8292     1.7732     4.0130     2.2900 
   H  24    3.6200     3.1408     1.7732     2.8292     3.3533     2.2901 
   H  25    4.8708     5.1927     0.6200     1.8397     5.6200     4.2101 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    3.4641     3.0000     0.0000 
   C  10    3.0000     1.7320     1.7321     0.0000 
   C  11    4.5826     3.4641     1.7320     1.7321     0.0000 
   C  12    4.3589     3.6056     1.0000     2.0000     1.0000     0.0000 
   C  13    4.0000     2.6457     2.0000     1.0000     1.0001     1.7321 
   C  14    5.5678     4.3589     2.6457     2.6458     1.0000     1.7320 
   H  15    1.6200     0.8743     2.2146     1.3800     3.0074     2.9436 
   H  16    2.1114     0.6200     2.4825     1.1121     2.8442     3.0148 
   H  17    2.2900     0.6200     3.3533     1.8396     3.5192     3.8242 
   H  18    0.6200     1.5200     3.8121     3.0634     4.7390     4.6403 
   H  19    0.6200     2.2901     4.0131     3.6200     5.1927     4.9340 
   H  20    0.6200     2.1114     3.1995     3.0634     4.5067     4.1517 
   H  21    1.5200     0.6200     3.5505     2.3520     4.0841     4.2047 
   H  22    2.7431     1.2347     2.2901     0.6200     2.2901     2.6200 
   H  23    4.8708     4.2100     1.4158     2.6200     1.4157     0.6200 
   H  24    4.3433     2.8292     2.6200     1.4158     1.4158     2.2901 
   H  25    6.6200     5.1927     4.0131     3.6200     2.2901     3.1408 

              C  13      C  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7321     0.0000 
   H  15    2.3800     3.9755     0.0000 
   H  16    2.0403     3.7437     0.6949     0.0000 
   H  17    2.6008     4.3318     1.4157     0.8768     0.0000 
   H  18    4.0478     5.6972     1.7346     2.0379     1.9721     0.0000 
   H  19    4.6200     6.1810     2.2400     2.7145     2.8059     0.8768 
   H  20    4.0478     5.5055     1.7346     2.3520     2.7144     1.2400 
   H  21    3.2566     4.9753     1.3470     1.2399     0.8768     1.1121 
   H  22    1.4158     3.1408     1.1971     0.6534     1.2346     2.6913 
   H  23    2.2901     1.8396     3.5192     3.6260     4.4422     5.1887 
   H  24    0.6200     1.8397     2.7431     2.2732     2.6457     4.3108 
   H  25    2.6200     1.4158     5.0000     4.6167     5.0104     6.6490 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    0.8768     0.0000 
   H  21    1.9721     2.0379     0.0000 
   H  22    3.3533     2.9282     1.8414     0.0000 
   H  23    5.4271     4.6147     4.8031     3.2400     0.0000 
   H  24    4.9591     4.4626     3.4074     1.6200     2.8059     0.0000 
   H  25    7.2400     6.6490     5.7778     3.9665     3.2380     2.3716 

              H  25
              -----------
   H  25    0.0000 



ATOMIC CHARGES
   I   1   -0.0400202449
   O   2   -0.4883322640
   O   3   -0.4771241825
   O   4   -0.2451303705
   C   5    0.0946640880
   C   6    0.1339660684
   C   7   -0.0280678294
   C   8   -0.0280678294
   C   9    0.0557578527
   C  10   -0.0181159438
   C  11    0.0600368572
   C  12   -0.0311029762
   C  13   -0.0442559510
   C  14    0.3368361979
   H  15    0.0727020849
   H  16    0.0265005669
   H  17    0.0265005669
   H  18    0.0265005669
   H  19    0.0265005669
   H  20    0.0265005669
   H  21    0.0265005669
   H  22    0.0654541034
   H  23    0.0637110919
   H  24    0.0626776931
   H  25    0.2954081528


BOND ANGLES
   5    2    6   C3   O3  Car    119.998
  14    3   25   C2   O3   HO    119.998
   2    5    7   O3   C3   C3    119.998
   2    5    8   O3   C3   C3    120.001
   2    5   15   O3   C3   HC     60.002
   7    5    8   C3   C3   C3    120.001
   7    5   15   C3   C3   HC    179.974
   8    5   15   C3   C3   HC     59.999
   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   18   C3   C3   HC     90.000
   5    7   19   C3   C3   HC    179.974
   5    7   20   C3   C3   HC     90.000
  18    7   19   HC   C3   HC     90.000
  18    7   20   HC   C3   HC    179.974
  19    7   20   HC   C3   HC     90.000
   5    8   16   C3   C3   HC     89.999
   5    8   17   C3   C3   HC    179.974
   5    8   21   C3   C3   HC     90.001
  16    8   17   HC   C3   HC     90.000
  16    8   21   HC   C3   HC    179.974
  17    8   21   HC   C3   HC     90.000
   1    9    6    I  Car  Car    119.999
   1    9   12    I  Car  Car    120.001
   6    9   12  Car  Car  Car    120.001
   6   10   13  Car  Car  Car    119.998
   6   10   22  Car  Car   HC    120.000
  13   10   22  Car  Car   HC    120.002
  12   11   13  Car  Car  Car    120.001
  12   11   14  Car  Car   C2    120.001
  13   11   14  Car  Car   C2    119.998
   9   12   11  Car  Car  Car    120.001
   9   12   23  Car  Car   HC    120.002
  11   12   23  Car  Car   HC    119.998
  10   13   11  Car  Car  Car    119.998
  10   13   24  Car  Car   HC    120.002
  11   13   24  Car  Car   HC    120.000
   3   14    4   O3   C2   O2    120.001
   3   14   11   O3   C2  Car    119.998
   4   14   11   O2   C2  Car    120.001


TORSION ANGLES
   6    2    5    7    179.974
   6    2    5    8      0.026
   6    2    5   15      0.026
   5    2    6    9    179.974
   5    2    6   10      0.026
  25    3   14    4      0.026
  25    3   14   11    179.974
   2    5    7   18    179.974
   2    5    7   19    180.000
   2    5    7   20      0.026
   8    5    7   18      0.026
   8    5    7   19    180.000
   8    5    7   20    179.974
  15    5    7   18    180.000
  15    5    7   19    180.000
  15    5    7   20    180.000
   2    5    8   16      0.026
   2    5    8   17      0.026
   2    5    8   21    179.974
   7    5    8   16    179.974
   7    5    8   17    179.974
   7    5    8   21      0.026
  15    5    8   16      0.026
  15    5    8   17      0.026
  15    5    8   21    179.974
   2    6    9    1      0.026
   2    6    9   12    179.974
  10    6    9    1    179.974
  10    6    9   12      0.026
   2    6   10   13    179.974
   2    6   10   22      0.026
   9    6   10   13      0.026
   9    6   10   22    179.974
   1    9   12   11    179.974
   1    9   12   23      0.026
   6    9   12   11      0.026
   6    9   12   23    179.974
   6   10   13   11      0.026
   6   10   13   24    179.974
  22   10   13   11    179.974
  22   10   13   24      0.026
  13   11   12    9      0.026
  13   11   12   23    179.974
  14   11   12    9    179.974
  14   11   12   23      0.026
  12   11   13   10      0.026
  12   11   13   24    179.974
  14   11   13   10    179.974
  14   11   13   24      0.026
  12   11   14    3    179.974
  12   11   14    4      0.026
  13   11   14    3      0.026
  13   11   14    4    179.974