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4-Hydroxy-3-trifluoromethyl-benzoic acid methyl ester
4-Hydroxy-3-trifluoromethyl-benzoic acid methyl ester ID: API-9413
CAS:115933-50-1
Supplier:APIchem

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SMILES:FC(F)(F)c1cc(ccc1O)C(=O)OC	ChemMol.com
FORMULA: C9H7F3O3
MASS: 220.1453
EXACT MASS: 220.0347287
INTERATOMIC DISTANCES

              F   1      F   2      F   3      O   4      O   5      O   6
              ------------------------------------------------------------------
   F   1    0.0000 
   F   2    1.4142     0.0000 
   F   3    1.4142     2.0000     0.0000 
   O   4    2.6458     2.9094     1.2393     0.0000 
   O   5    5.2915     4.0664     4.8439     4.5826     0.0000 
   O   6    4.3589     2.9671     4.3814     4.5826     1.7321     0.0000 
   C   7    2.0000     1.4142     1.4142     1.7321     3.4641     3.0000 
   C   8    3.6055     2.5036     3.1196     3.0000     1.7320     1.7321 
   C   9    2.6457     1.5060     2.3942     2.6458     2.6457     2.0000 
   C  10    2.6457     2.3942     1.5060     1.0001     3.6055     3.6055 
   C  11    4.0000     3.1623     3.1623     2.6458     2.0000     2.6458 
   C  12    3.6055     3.1196     2.5036     1.7321     2.9999     3.4641 
   C  13    1.0000     1.0000     1.0000     2.0000     4.3589     3.6056 
   C  14    4.3589     3.0880     4.0576     4.0000     1.0000     1.0001 
   C  15    6.0828     4.7753     5.7616     5.5678     1.0001     2.0000 
   H  16    2.6009     1.2564     2.6815     3.1409     2.8292     1.7732 
   H  17    4.6200     3.7556     3.7556     3.1408     1.7732     2.8292 
   H  18    4.0601     3.6974     2.8388     1.8397     3.3533     4.0131 
   H  19    3.2380     3.5217     1.8239     0.6200     4.8212     5.0105 
   H  20    6.4560     5.1990     6.0151     5.6972     1.1766     2.5558 
   H  21    6.6018     5.2625     6.3431     6.1810     1.6200     2.3716 
   H  22    5.7523     4.3985     5.5659     5.5056     1.1767     1.4956 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7320     0.0000 
   C   9    1.0000     1.0000     0.0000 
   C  10    1.0000     2.0000     1.7320     0.0000 
   C  11    2.0000     1.0000     1.7320     1.7320     0.0000 
   C  12    1.7320     1.7320     2.0000     1.0000     1.0000     0.0000 
   C  13    1.0000     2.6457     1.7320     1.7320     3.0000     2.6457 
   C  14    2.6457     1.0000     1.7320     2.9999     1.7320     2.6457 
   C  15    4.3589     2.6458     3.4641     4.5826     3.0000     4.0000 
   H  16    1.4158     1.4158     0.6201     2.2901     2.2901     2.6200 
   H  17    2.6200     1.4158     2.2901     2.2901     0.6200     1.4158 
   H  18    2.2901     2.2901     2.6200     1.4158     1.4158     0.6201 
   H  19    2.2901     3.3533     3.1408     1.4158     2.8292     1.8397 
   H  20    4.6403     2.9083     3.8121     4.7390     3.0634     4.0477 
   H  21    4.9340     3.2380     4.0130     5.1927     3.6200     4.6200 
   H  22    4.1517     2.5121     3.1995     4.5067     3.0634     4.0478 

              C  13      C  14      C  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.4641     0.0000 
   C  15    5.1962     1.7321     0.0000 
   H  16    1.8397     1.8397     3.5191     0.0000 
   H  17    3.6200     1.8396     2.7431     2.8059     0.0000 
   H  18    3.1408     3.1408     4.3434     3.2401     1.6200     0.0000 
   H  19    2.6200     4.3433     5.8193     3.6740     3.2380     1.7320 
   H  20    5.5322     2.1114     0.6200     3.9474     2.6913     4.3108 
   H  21    5.7415     2.2901     0.6200     4.0130     3.3533     4.9592 
   H  22    4.9156     1.5201     0.6200     3.1552     2.9283     4.4626 

              H  19      H  20      H  21      H  22
              --------------------------------------------
   H  19    0.0000 
   H  20    5.8870     0.0000 
   H  21    6.4384     0.8768     0.0000 
   H  22    5.8173     1.2399     0.8768     0.0000 



ATOMIC CHARGES
   F   1   -0.1657633573
   F   2   -0.1657633573
   F   3   -0.1657633573
   O   4   -0.5062039125
   O   5   -0.4644503548
   O   6   -0.2449708645
   C   7    0.0968491821
   C   8    0.0597431615
   C   9   -0.0325853966
   C  10    0.1285478808
   C  11   -0.0442978045
   C  12   -0.0188415254
   C  13    0.4207885313
   C  14    0.3389404796
   C  15    0.0819945614
   H  16    0.0632280776
   H  17    0.0626771255
   H  18    0.0654269479
   H  19    0.2921497852
   H  20    0.0660980657
   H  21    0.0660980657
   H  22    0.0660980657


BOND ANGLES
  10    4   19  Car   O3   HO    120.000
  14    5   15   C2   O3   C3    119.998
   9    7   10  Car  Car  Car    119.999
   9    7   13  Car  Car   C3    120.001
  10    7   13  Car  Car   C3    120.001
   9    8   11  Car  Car  Car    120.001
   9    8   14  Car  Car   C2    120.001
  11    8   14  Car  Car   C2    119.999
   7    9    8  Car  Car  Car    120.001
   7    9   16  Car  Car   HC    120.002
   8    9   16  Car  Car   HC    119.997
   4   10    7   O3  Car  Car    120.001
   4   10   12   O3  Car  Car    119.998
   7   10   12  Car  Car  Car    120.001
   8   11   12  Car  Car  Car    119.999
   8   11   17  Car  Car   HC    120.001
  12   11   17  Car  Car   HC    120.001
  10   12   11  Car  Car  Car    120.001
  10   12   18  Car  Car   HC    119.997
  11   12   18  Car  Car   HC    120.002
   1   13    2    F   C3    F     90.000
   1   13    3    F   C3    F     90.000
   1   13    7    F   C3  Car    179.974
   2   13    3    F   C3    F    179.974
   2   13    7    F   C3  Car     90.000
   3   13    7    F   C3  Car     90.000
   5   14    6   O3   C2   O2    119.998
   5   14    8   O3   C2  Car    120.001
   6   14    8   O2   C2  Car    120.001
   5   15   20   O3   C3   HC     89.996
   5   15   21   O3   C3   HC    179.974
   5   15   22   O3   C3   HC     90.004
  20   15   21   HC   C3   HC     90.000
  20   15   22   HC   C3   HC    179.974
  21   15   22   HC   C3   HC     90.000


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