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(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid ID: AN-47613
CAS:783-13-1
Supplier:AN PharmaTech Co Ltd

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SMILES:FC(F)(F)Oc1ccc(cc1)/C=C/C(=O)O	735857
FORMULA: C10H7F3O3
MASS: 232.1560
EXACT MASS: 232.0347287
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    2.0000     1.4142     1.4142     0.0000 
   O   5    7.8102     7.6590     6.4296     6.2450     0.0000 
   O   6    7.2111     7.3751     5.7972     6.0000     1.7321     0.0000 
   C   7    4.3589     4.3813     2.9671     3.0000     3.4641     3.0000 
   C   8    2.6457     2.3941     1.5060     1.0000     5.2915     5.0000 
   C   9    3.6055     3.8982     2.1918     2.6457     4.3589     3.6055 
   C  10    4.3589     4.0576     3.0881     2.6458     3.6055     3.6056 
   C  11    2.6457     2.9093     1.2393     1.7320     5.1962     4.5826 
   C  12    3.6056     3.1196     2.5036     1.7321     4.5826     4.5826 
   C  13    5.2915     5.3785     3.8823     4.0000     2.6458     2.0000 
   C  14    6.0828     5.9940     4.6981     4.5826     1.7320     1.7321 
   C  15    1.0000     1.0000     1.0000     1.0000     7.0000     6.5574 
   C  16    7.0000     6.9757     5.5982     5.5678     1.0000     1.0001 
   H  17    3.8242     4.3028     2.4443     3.1407     4.4726     3.4849 
   H  18    4.9340     4.5352     3.6933     3.1408     3.2069     3.4849 
   H  19    2.2146     2.7583     0.8248     1.8396     5.7415     5.0104 
   H  20    3.8242     3.1085     2.8890     1.8397     4.8212     5.0104 
   H  21    5.4428     5.6786     4.0302     4.3433     2.8292     1.7732 
   H  22    6.0634     5.8308     4.7213     4.4187     1.8397     2.2901 
   H  23    8.3704     8.2570     6.9793     6.8428     0.6200     1.8397 

              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    1.0001     1.7321     1.7321     0.0000 
   C  11    1.7320     1.0000     1.0000     2.0000     0.0000 
   C  12    1.7321     1.0001     2.0000     1.0000     1.7321     0.0000 
   C  13    1.0000     3.0000     1.7320     1.7321     2.6457     2.6458 
   C  14    1.7321     3.6056     2.6458     2.0000     3.4641     3.0000 
   C  15    3.6055     1.7320     3.0000     3.4641     2.0000     2.6458 
   C  16    2.6458     4.5826     3.4641     3.0000     4.3589     4.0000 
   H  17    1.4157     2.2900     0.6200     2.2901     1.4158     2.6200 
   H  18    1.4158     2.2901     2.2901     0.6200     2.6200     1.4158 
   H  19    2.2900     1.4157     1.4158     2.6200     0.6200     2.2901 
   H  20    2.2901     1.4158     2.6200     1.4158     2.2901     0.6200 
   H  21    1.4158     3.3533     1.8397     2.2901     2.8292     3.1408 
   H  22    1.8397     3.4849     2.8292     1.7732     3.5192     2.7431 
   H  23    4.0131     5.8809     4.8708     4.2100     5.7415     5.1927 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0001     0.0000 
   C  15    4.5826     5.2915     0.0000 
   C  16    1.7321     1.0000     6.2450     0.0000 
   H  17    1.8396     2.8292     3.3533     3.5192     0.0000 
   H  18    1.8397     1.7732     4.0130     2.7431     2.8059     0.0000 
   H  19    3.1407     4.0130     1.7732     4.8708     1.6200     3.2400 
   H  20    3.1408     3.3533     2.8292     4.3433     3.2400     1.6200 
   H  21    0.6200     1.4158     4.8212     1.8397     1.7320     2.4522 
   H  22    1.4158     0.6200     5.2100     1.4158     3.1269     1.3800 
   H  23    3.1408     2.2901     7.5792     1.4158     4.9340     3.8242 

              H  19      H  20      H  21      H  22      H  23
              -------------------------------------------------------
   H  19    0.0000 
   H  20    2.8059     0.0000 
   H  21    3.2380     3.6739     0.0000 
   H  22    4.1077     3.0000     1.9436     0.0000 
   H  23    6.2700     5.4400     3.2380     2.4522     0.0000 



ATOMIC CHARGES
   F   1   -0.1328109503
   F   2   -0.1328109503
   F   3   -0.1328109503
   O   4   -0.4057410762
   O   5   -0.4775288095
   O   6   -0.2457939156
   C   7   -0.0245903986
   C   8    0.1300341671
   C   9   -0.0511323713
   C  10   -0.0511323713
   C  11   -0.0190674303
   C  12   -0.0190674303
   C  13   -0.0478439048
   C  14    0.0228883184
   C  15    0.5752470663
   C  16    0.3295656625
   H  17    0.0624566596
   H  18    0.0624566596
   H  19    0.0654221574
   H  20    0.0654221574
   H  21    0.0625612650
   H  22    0.0688868538
   H  23    0.2953895917


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


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