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3-Methoxysalicylic acid
3-Methoxysalicylic acid ID: API-42731
CAS:877-22-5
Supplier:APIchem

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SMILES:O(c1c(O)c(ccc1)C(=O)O)C	ChemMol.com
FORMULA: C8H8O4
MASS: 168.1467
EXACT MASS: 168.0422587
INTERATOMIC DISTANCES

              O   1      O   2      O   3      O   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    2.0000     0.0000 
   O   3    4.3590     3.0000     0.0000 
   O   4    3.6055     1.7320     1.7321     0.0000 
   C   5    2.6458     1.7320     1.7321     1.7320     0.0000 
   C   6    1.7321     1.0000     2.6458     2.0000     1.0000     0.0000 
   C   7    1.0001     1.7320     3.4641     2.9999     1.7320     1.0000 
   C   8    3.0000     2.6457     2.0000     2.6457     1.0000     1.7320 
   C   9    1.7321     2.6457     3.6055     3.6055     2.0000     1.7320 
   C  10    2.6458     3.0000     3.0000     3.4641     1.7320     2.0000 
   C  11    3.4641     2.0000     1.0001     1.0000     1.0000     1.7320 
   C  12    1.0000     3.0000     5.1962     4.5826     3.4641     2.6458 
   H  13    3.6201     3.1408     1.7732     2.8292     1.4158     2.2901 
   H  14    1.8397     3.1408     4.2101     4.2100     2.6200     2.2901 
   H  15    3.1408     3.6200     3.3533     4.0130     2.2901     2.6200 
   H  16    1.1766     3.0634     4.9156     4.5067     3.1995     2.5121 
   H  17    1.6199     3.6200     5.7415     5.1927     4.0130     3.2380 
   H  18    1.1766     3.0634     5.5323     4.7390     3.8121     2.9083 
   H  19    1.7732     0.6201     3.6201     2.2901     2.2901     1.4158 
   H  20    4.8708     3.3533     0.6200     1.8397     2.2901     3.1408 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.0000     0.0000 
   C   9    1.0000     1.7320     0.0000 
   C  10    1.7320     1.0000     1.0000     0.0000 
   C  11    2.6457     1.7320     2.9999     2.6457     0.0000 
   C  12    1.7321     3.6055     2.0000     3.0000     4.3589     0.0000 
   H  13    2.6200     0.6201     2.2901     1.4158     1.8397     4.2101 
   H  14    1.4158     2.2901     0.6201     1.4158     3.6200     1.7732 
   H  15    2.2901     1.4158     1.4158     0.6200     3.1407     3.3533 
   H  16    1.5201     3.1879     1.4956     2.4825     4.1517     0.6200 
   H  17    2.2901     4.0601     2.3716     3.3533     4.9339     0.6200 
   H  18    2.1115     4.0750     2.5558     3.5505     4.6402     0.6200 
   H  19    1.8397     3.1408     2.8292     3.3533     2.6200     2.7430 
   H  20    4.0130     2.6200     4.2100     3.6200     1.4158     5.7415 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.8060     0.0000 
   H  15    1.6200     1.6200     0.0000 
   H  16    3.7712     1.1752     2.7824     0.0000 
   H  17    4.6469     2.0000     3.6200     0.8768     0.0000 
   H  18    4.6901     2.3825     3.9391     1.2399     0.8768     0.0000 
   H  19    3.6740     3.2380     3.9665     2.9282     3.3532     2.6913 
   H  20    2.3715     4.8185     3.9665     5.4888     6.3006     6.0474 

              H  19      H  20
              ----------------------
   H  19    0.0000 
   H  20    3.9666     0.0000 



ATOMIC CHARGES
   O   1   -0.4914356402
   O   2   -0.5027517752
   O   3   -0.4770409812
   O   4   -0.2449960869
   C   5    0.1037519420
   C   6    0.1726567960
   C   7    0.1620977797
   C   8   -0.0439819596
   C   9   -0.0162639666
   C  10   -0.0572943168
   C  11    0.3404824437
   C  12    0.0789624194
   H  13    0.0626833628
   H  14    0.0655218677
   H  15    0.0618941587
   H  16    0.0659954491
   H  17    0.0659954491
   H  18    0.0659954491
   H  19    0.2923179633
   H  20    0.2954096460


BOND ANGLES
   7    1   12  Car   O3   C3    120.001
   6    2   19  Car   O3   HO    119.997
  11    3   20   C2   O3   HO    120.000
   6    5    8  Car  Car  Car    120.001
   6    5   11  Car  Car   C2    119.999
   8    5   11  Car  Car   C2    120.001
   2    6    5   O3  Car  Car    120.001
   2    6    7   O3  Car  Car    120.001
   5    6    7  Car  Car  Car    119.999
   1    7    6   O3  Car  Car    120.001
   1    7    9   O3  Car  Car    119.998
   6    7    9  Car  Car  Car    120.001
   5    8   10  Car  Car  Car    120.001
   5    8   13  Car  Car   HC    119.997
  10    8   13  Car  Car   HC    120.002
   7    9   10  Car  Car  Car    120.001
   7    9   14  Car  Car   HC    119.997
  10    9   14  Car  Car   HC    120.002
   8   10    9  Car  Car  Car    119.999
   8   10   15  Car  Car   HC    120.001
   9   10   15  Car  Car   HC    120.001
   3   11    4   O3   C2   O2    119.998
   3   11    5   O3   C2  Car    120.001
   4   11    5   O2   C2  Car    120.001
   1   12   16   O3   C3   HC     89.999
   1   12   17   O3   C3   HC    179.974
   1   12   18   O3   C3   HC     90.001
  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    1    7    6    179.974
  12    1    7    9      0.026
   7    1   12   16      0.026
   7    1   12   17      0.026
   7    1   12   18    179.974
  19    2    6    5    179.974
  19    2    6    7      0.026
  20    3   11    4      0.026
  20    3   11    5    179.974
   8    5    6    2    179.974
   8    5    6    7      0.026
  11    5    6    2      0.026
  11    5    6    7    179.974
   6    5    8   10      0.026
   6    5    8   13    179.974
  11    5    8   10    179.974
  11    5    8   13      0.026
   6    5   11    3    179.974
   6    5   11    4      0.026
   8    5   11    3      0.026
   8    5   11    4    179.974
   2    6    7    1      0.026
   2    6    7    9    179.974
   5    6    7    1    179.974
   5    6    7    9      0.026
   1    7    9   10    179.974
   1    7    9   14      0.026
   6    7    9   10      0.026
   6    7    9   14    179.974
   5    8   10    9      0.026
   5    8   10   15    179.974
  13    8   10    9    179.974
  13    8   10   15      0.026
   7    9   10    8      0.026
   7    9   10   15    179.974
  14    9   10    8    179.974
  14    9   10   15      0.026