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Methyl 3-hydroxy-2-naphthoate
Methyl 3-hydroxy-2-naphthoate ID: API-42758
CAS:883-99-8
Supplier:APIchem

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SMILES:Oc1c(cc2c(c1)cccc2)C(=O)OC	ChemMol.com
FORMULA: C12H10O3
MASS: 202.2060
EXACT MASS: 202.0629942
INTERATOMIC DISTANCES

              O   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    3.0000     0.0000 
   O   3    1.7320     1.7320     0.0000 
   C   4    3.0000     3.0000     3.4641     0.0000 
   C   5    2.6458     3.6056     3.6055     1.0000     0.0000 
   C   6    2.6458     2.0000     2.6458     1.0000     1.7320     0.0000 
   C   7    1.7320     1.7320     1.7320     1.7321     2.0000     1.0001 
   C   8    1.7321     3.4641     3.0000     1.7320     1.0000     2.0000 
   C   9    1.0000     2.6457     2.0000     2.0000     1.7321     1.7321 
   C  10    4.0415     3.6230     4.3907     1.0416     1.7761     1.7602 
   C  11    3.4922     4.6264     4.6203     1.7761     1.0416     2.6902 
   C  12    4.6536     4.6402     5.2641     1.8001     2.0693     2.7087 
   C  13    4.4241     5.0693     5.3622     2.0693     1.8001     3.0693 
   C  14    2.0000     1.0000     1.0000     2.6458     3.0000     1.7321 
   C  15    3.6055     1.0000     2.0000     4.0000     4.5826     3.0000 
   H  16    3.1408     1.7733     2.8292     1.4158     2.2901     0.6200 
   H  17    1.8397     4.0131     3.3533     2.2901     1.4158     2.6200 
   H  18    4.3808     3.5020     4.5015     1.4559     2.3300     1.8710 
   H  19    3.5458     5.0498     4.8552     2.3300     1.4559     3.1811 
   H  20    5.2633     5.0700     5.8093     2.3593     2.6893     3.2061 
   H  21    4.9366     5.6893     5.9510     2.6893     2.3593     3.6892 
   H  22    0.6200     3.6200     2.2901     3.3533     2.8292     3.1408 
   H  23    3.1879     1.1766     1.4956     4.0478     4.5067     3.0634 
   H  24    4.0601     1.6199     2.3716     4.6200     5.1927     3.6200 
   H  25    4.0750     1.1766     2.5558     4.0477     4.7390     3.0634 

              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     1.0001     0.0000 
   C  10    2.6799     2.6902     3.0416     0.0000 
   C  11    3.0416     1.7602     2.6799     2.0694     0.0000 
   C  12    3.5322     3.0693     3.6767     1.0417     1.8002     0.0000 
   C  13    3.6767     2.7087     3.5322     1.8002     1.0417     1.0416 
   C  14    1.0000     2.6458     1.7320     3.4922     4.0415     4.4241 
   C  15    2.6457     4.3589     3.4641     4.5977     5.6113     5.6239 
   H  16    1.4158     2.6200     2.2901     1.8547     3.1851     2.8837 
   H  17    2.2901     0.6200     1.4158     3.1851     1.8547     3.4191 
   H  18    2.8621     3.1811     3.3913     0.6199     2.6893     1.4558 
   H  19    3.3913     1.8710     2.8621     2.6893     0.6199     2.3593 
   H  20    4.0814     3.6892     4.2806     1.4559     2.3594     0.6200 
   H  21    4.2806     3.2061     4.0814     2.3594     1.4559     1.4558 
   H  22    2.2901     1.8397     1.4158     4.3865     3.5407     4.8915 
   H  23    2.5121     4.1517     3.1995     4.7594     5.5477     5.7577 
   H  24    3.2379     4.9340     4.0130     5.2069     6.2243     6.2363 
   H  25    2.9083     4.6403     3.8121     4.5161     5.7414     5.5564 

              C  13      C  14      C  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    4.6536     0.0000 
   C  15    6.0693     1.7320     0.0000 
   H  16    3.4191     1.8397     2.7431     0.0000 
   H  17    2.8837     3.1408     4.8708     3.2400     0.0000 
   H  18    2.3593     3.5458     4.4323     1.7531     3.7142     0.0000 
   H  19    1.4558     4.3808     6.0159     3.7142     1.7531     3.3092 
   H  20    1.4558     4.9366     6.0346     3.2970     4.0333     1.6657 
   H  21    0.6200     5.2633     6.6892     4.0333     3.2970     2.8787 
   H  22    4.5334     2.6200     4.2100     3.6739     1.7321     4.7820 
   H  23    6.1025     1.5200     0.6200     2.9283     4.6147     4.6711 
   H  24    6.6892     2.2900     0.6200     3.3533     5.4271     5.0225 
   H  25    6.0992     2.1114     0.6200     2.6913     5.1887     4.2708 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    2.8787     0.0000 
   H  21    1.6657     1.6658     0.0000 
   H  22    3.4851     5.5099     4.9962     0.0000 
   H  23    5.9001     6.2135     6.7192     3.7712     0.0000 
   H  24    6.6199     6.6380     7.3092     4.6468     0.8768     0.0000 
   H  25    6.1919     5.9157     6.7166     4.6900     1.2399     0.8768 

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



ATOMIC CHARGES
   O   1   -0.5059254869
   O   2   -0.4643679486
   O   3   -0.2448377332
   C   4   -0.0168792506
   C   5   -0.0143937555
   C   6   -0.0364901636
   C   7    0.1008369402
   C   8   -0.0116458905
   C   9    0.1314140587
   C  10   -0.0540064120
   C  11   -0.0539161424
   C  12   -0.0611663021
   C  13   -0.0611651215
   C  14    0.3424999816
   C  15    0.0819961073
   H  16    0.0632858234
   H  17    0.0660257603
   H  18    0.0623619461
   H  19    0.0623631187
   H  20    0.0617762954
   H  21    0.0617763001
   H  22    0.2921636592
   H  23    0.0660980720
   H  24    0.0660980720
   H  25    0.0660980720


BOND ANGLES
   9    1   22  Car   O3   HO    120.001
  14    2   15   C2   O3   C3    120.001
   5    4    6  Car  Car  Car    120.001
   5    4   10  Car  Car  Car    120.886
   6    4   10  Car  Car  Car    119.113
   4    5    8  Car  Car  Car    120.001
   4    5   11  Car  Car  Car    120.886
   8    5   11  Car  Car  Car    119.113
   4    6    7  Car  Car  Car    120.001
   4    6   16  Car  Car   HC    120.001
   7    6   16  Car  Car   HC    119.998
   6    7    9  Car  Car  Car    119.998
   6    7   14  Car  Car   C2    120.001
   9    7   14  Car  Car   C2    120.001
   5    8    9  Car  Car  Car    120.001
   5    8   17  Car  Car   HC    120.001
   9    8   17  Car  Car   HC    119.998
   1    9    7   O3  Car  Car    120.001
   1    9    8   O3  Car  Car    120.001
   7    9    8  Car  Car  Car    119.998
   4   10   12  Car  Car  Car    119.554
   4   10   18  Car  Car   HC    120.230
  12   10   18  Car  Car   HC    120.216
   5   11   13  Car  Car  Car    119.554
   5   11   19  Car  Car   HC    120.230
  13   11   19  Car  Car   HC    120.216
  10   12   13  Car  Car  Car    119.560
  10   12   20  Car  Car   HC    120.215
  13   12   20  Car  Car   HC    120.225
  11   13   12  Car  Car  Car    119.560
  11   13   21  Car  Car   HC    120.215
  12   13   21  Car  Car   HC    120.225
   2   14    3   O3   C2   O2    120.001
   2   14    7   O3   C2  Car    120.001
   3   14    7   O2   C2  Car    119.999
   2   15   23   O3   C3   HC     90.001
   2   15   24   O3   C3   HC    179.974
   2   15   25   O3   C3   HC     89.999
  23   15   24   HC   C3   HC     90.000
  23   15   25   HC   C3   HC    179.974
  24   15   25   HC   C3   HC     90.000


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