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(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid
(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid ID: AN-47604
CAS:779-89-5
Supplier:AN PharmaTech Co Ltd

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SMILES:FC(F)(F)c1cc(ccc1)/C=C/C(=O)O	719451
FORMULA: C10H7F3O2
MASS: 216.1566
EXACT MASS: 216.0398141
INTERATOMIC DISTANCES

              F   1      F   2      F   3      O   4      O   5      C   6
              ------------------------------------------------------------------
   F   1    0.0000 
   F   2    1.4142     0.0000 
   F   3    1.4142     2.0000     0.0000 
   O   4    7.0000     6.5724     5.7275     0.0000 
   O   5    6.0828     5.9940     4.6981     1.7320     0.0000 
   C   6    2.0000     1.4142     1.4142     5.1962     4.5826     0.0000 
   C   7    3.6055     3.1196     2.5036     3.4641     3.0000     1.7320 
   C   8    2.6457     2.3942     1.5060     4.3589     3.6056     1.0000 
   C   9    2.6457     1.5060     2.3942     5.2915     5.0000     1.0000 
   C  10    4.0000     3.1623     3.1623     3.6056     3.6055     2.0000 
   C  11    3.6055     2.5036     3.1196     4.5826     4.5826     1.7320 
   C  12    1.0000     1.0000     1.0000     6.0828     5.2915     1.0000 
   C  13    4.3589     4.0576     3.0880     2.6457     2.0000     2.6458 
   C  14    5.2915     4.8440     4.0664     1.7320     1.7320     3.4641 
   C  15    6.0828     5.7616     4.7753     1.0000     1.0000     4.3589 
   H  16    2.6009     2.6815     1.2564     4.4726     3.4849     1.4158 
   H  17    2.6009     1.2564     2.6815     5.8809     5.6200     1.4158 
   H  18    4.6200     3.7556     3.7556     3.2069     3.4849     2.6200 
   H  19    4.0601     2.8388     3.6974     4.8213     5.0105     2.2901 
   H  20    4.3318     4.2335     2.9743     2.8292     1.7732     2.8292 
   H  21    5.4428     4.8368     4.3144     1.8397     2.2901     3.5191 
   H  22    7.4970     7.1312     6.1899     0.6200     1.8397     5.7415 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    2.0000     1.7320     0.0000 
   C  10    1.0000     1.7320     1.7320     0.0000 
   C  11    1.7320     2.0000     1.0000     1.0000     0.0000 
   C  12    2.6457     1.7320     1.7320     3.0000     2.6457     0.0000 
   C  13    1.0001     1.7321     3.0000     1.7321     2.6458     3.4641 
   C  14    1.7321     2.6458     3.6056     2.0000     3.0000     4.3589 
   C  15    2.6458     3.4641     4.5826     3.0000     4.0000     5.1962 
   H  16    1.4158     0.6201     2.2901     2.2901     2.6200     1.8397 
   H  17    2.6200     2.2901     0.6201     2.2901     1.4158     1.8397 
   H  18    1.4158     2.2901     2.2901     0.6200     1.4158     3.6200 
   H  19    2.2901     2.6200     1.4158     1.4158     0.6201     3.1408 
   H  20    1.4158     1.8397     3.3533     2.2901     3.1408     3.5192 
   H  21    1.8397     2.8292     3.4849     1.7732     2.7430     4.4726 
   H  22    4.0130     4.8708     5.8808     4.2100     5.1927     6.6018 

              C  13      C  14      C  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0000     0.0000 
   C  15    1.7320     1.0000     0.0000 
   H  16    1.8397     2.8292     3.5191     0.0000 
   H  17    3.6201     4.2101     5.1928     2.8060     0.0000 
   H  18    1.8397     1.7733     2.7431     2.8059     2.8059     0.0000 
   H  19    3.1409     3.3533     4.3434     3.2401     1.6200     1.6200 
   H  20    0.6200     1.4158     1.8397     1.7320     3.9666     2.4522 
   H  21    1.4158     0.6201     1.4158     3.1269     4.0601     1.3800 
   H  22    3.1407     2.2900     1.4158     4.9340     6.4759     3.8242 

              H  19      H  20      H  21      H  22
              --------------------------------------------
   H  19    0.0000 
   H  20    3.6740     0.0000 
   H  21    3.0000     1.9436     0.0000 
   H  22    5.4400     3.2380     2.4522     0.0000 



ATOMIC CHARGES
   F   1   -0.1659024471
   F   2   -0.1659024471
   F   3   -0.1659024471
   O   4   -0.4775288095
   O   5   -0.2457939156
   C   6    0.0553661038
   C   7   -0.0242840351
   C   8   -0.0429527200
   C   9   -0.0500831802
   C  10   -0.0545660857
   C  11   -0.0606722620
   C  12    0.4174387035
   C  13   -0.0478349487
   C  14    0.0228884255
   C  15    0.3295656629
   H  16    0.0628906369
   H  17    0.0623044208
   H  18    0.0623439880
   H  19    0.0617875399
   H  20    0.0625613709
   H  21    0.0688868542
   H  22    0.2953895917


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


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