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2-Methyl-1[4-(trifluoromethoxy)phenyl] propan-1-one
2-Methyl-1[4-(trifluoromethoxy)phenyl] propan-1-one ID: API-34985
CAS:56425-84-4
Supplier:APIchem

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SMILES:FC(F)(F)Oc1ccc(C(=O)C(C)C)cc1	ChemMol.com
FORMULA: C11H11F3O2
MASS: 232.1990
EXACT MASS: 232.0711143
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    5.5678     5.8873     4.1641     0.0000 
   O   5    2.0000     1.4142     1.4142     4.5826     0.0000 
   C   6    6.0828     5.9940     4.6981     1.7321     4.5826     0.0000 
   C   7    5.2915     5.3785     3.8823     1.0000     4.0000     1.0001 
   C   8    4.3589     4.3813     2.9671     1.7320     3.0000     1.7321 
   C   9    7.0000     6.9757     5.5982     2.0000     5.5678     1.0000 
   C  10    6.0828     5.7616     4.7754     2.6458     4.3589     1.0000 
   C  11    4.3589     4.0576     3.0881     2.6458     2.6458     2.0000 
   C  12    3.6055     3.8982     2.1918     2.0000     2.6457     2.6458 
   C  13    2.6457     2.3941     1.5060     3.6055     1.0000     3.6056 
   C  14    3.6056     3.1196     2.5036     3.4641     1.7321     3.0000 
   C  15    2.6457     2.9093     1.2393     3.0000     1.7320     3.4641 
   C  16    1.0000     1.0000     1.0000     5.0000     1.0000     5.2915 
   H  17    5.5285     5.3887     4.1630     1.8397     3.9755     0.6200 
   H  18    5.4651     5.1495     4.1672     2.5121     3.7437     1.1766 
   H  19    6.1647     5.7014     4.9257     3.2380     4.3318     1.6199 
   H  20    7.2530     7.1114     5.8730     2.5559     5.6972     1.1766 
   H  21    7.5792     7.5867     6.1718     2.3716     6.1810     1.6200 
   H  22    6.7943     6.8932     5.3812     1.4956     5.5055     1.1766 
   H  23    6.7009     6.3753     5.3863     2.9083     4.9754     1.1766 
   H  24    4.9340     4.5352     3.6933     2.8292     3.1408     1.7732 
   H  25    3.8242     4.3028     2.4443     1.7732     3.1407     2.8292 
   H  26    3.8242     3.1085     2.8890     4.0130     1.8397     3.3533 
   H  27    2.2146     2.7583     0.8248     3.3533     1.8396     4.0130 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.0000     0.0000 
   C   9    1.7321     2.6458     0.0000 
   C  10    1.7321     2.0000     1.7320     0.0000 
   C  11    1.7321     1.0001     3.0000     1.7320     0.0000 
   C  12    1.7320     1.0000     3.4641     3.0000     1.7321     0.0000 
   C  13    3.0000     2.0000     4.5826     3.4641     1.7321     1.7320 
   C  14    2.6458     1.7321     4.0000     2.6457     1.0000     2.0000 
   C  15    2.6457     1.7320     4.3589     3.6056     2.0000     1.0000 
   C  16    4.5826     3.6055     6.2450     5.1962     3.4641     3.0000 
   H  17    0.8744     1.2347     1.6200     0.8743     1.3800     2.2146 
   H  18    1.5201     1.4956     2.1114     0.6200     1.1121     2.4825 
   H  19    2.2901     2.3716     2.2900     0.6200     1.8396     3.3533 
   H  20    2.1115     2.9083     0.6200     1.5200     3.0634     3.8121 
   H  21    2.2901     3.2380     0.6200     2.2901     3.6200     4.0131 
   H  22    1.5201     2.5121     0.6200     2.1114     3.0634     3.1995 
   H  23    2.1115     2.5559     1.5200     0.6201     2.3521     3.5506 
   H  24    1.8397     1.4158     2.7431     1.2347     0.6200     2.2901 
   H  25    1.8396     1.4157     3.5192     3.3533     2.2901     0.6200 
   H  26    3.1408     2.2901     4.3433     2.8292     1.4158     2.6200 
   H  27    3.1407     2.2900     4.8708     4.2100     2.6200     1.4158 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.0001     0.0000 
   C  15    1.0000     1.7321     0.0000 
   C  16    1.7320     2.6458     2.0000     0.0000 
   H  17    3.0074     2.3800     2.9436     4.7100     0.0000 
   H  18    2.8442     2.0403     3.0148     4.5762     0.6949     0.0000 
   H  19    3.5192     2.6008     3.8242     5.2330     1.4157     0.8768 
   H  20    4.7390     4.0478     4.6403     6.4446     1.7346     2.0379 
   H  21    5.1927     4.6200     4.9340     6.8428     2.2400     2.7145 
   H  22    4.5067     4.0478     4.1517     6.1022     1.7346     2.3520 
   H  23    4.0842     3.2567     4.2048     5.8162     1.3471     1.2400 
   H  24    2.2901     1.4158     2.6200     4.0130     1.1971     0.6534 
   H  25    2.2900     2.6200     1.4158     3.3533     2.5086     2.8995 
   H  26    1.4158     0.6200     2.2901     2.8292     2.7431     2.2732 
   H  27    1.4157     2.2901     0.6200     1.7732     3.5192     3.6260 

              H  19      H  20      H  21      H  22      H  23      H  24
              ------------------------------------------------------------------
   H  19    0.0000 
   H  20    1.9721     0.0000 
   H  21    2.8059     0.8768     0.0000 
   H  22    2.7144     1.2400     0.8768     0.0000 
   H  23    0.8769     1.1120     1.9720     2.0379     0.0000 
   H  24    1.2346     2.6913     3.3533     2.9282     1.8415     0.0000 
   H  25    3.7759     3.9475     4.0130     3.1552     3.8536     2.8059 
   H  26    2.6457     4.3108     4.9591     4.4626     3.4075     1.6200 
   H  27    4.4422     5.1887     5.4271     4.6147     4.8032     3.2400 

              H  25      H  26      H  27
              ---------------------------------
   H  25    0.0000 
   H  26    3.2400     0.0000 
   H  27    1.6200     2.8059     0.0000 



ATOMIC CHARGES
   F   1   -0.1328109503
   F   2   -0.1328109503
   F   3   -0.1328109503
   O   4   -0.2917823965
   O   5   -0.4057410651
   C   6    0.0164868614
   C   7    0.1656915620
   C   8    0.0178789199
   C   9   -0.0556153756
   C  10   -0.0556153756
   C  11   -0.0477994439
   C  12   -0.0477994439
   C  13    0.1300368134
   C  14   -0.0189622042
   C  15   -0.0189622042
   C  16    0.5752470663
   H  17    0.0375402893
   H  18    0.0236427133
   H  19    0.0236427133
   H  20    0.0236427133
   H  21    0.0236427133
   H  22    0.0236427133
   H  23    0.0236427133
   H  24    0.0625628167
   H  25    0.0625628167
   H  26    0.0654234671
   H  27    0.0654234671


BOND ANGLES
  13    5   16  Car   O3   C3    120.001
   7    6    9   C2   C3   C3    119.998
   7    6   10   C2   C3   C3    120.001
   7    6   17   C2   C3   HC     60.002
   9    6   10   C3   C3   C3    120.001
   9    6   17   C3   C3   HC    179.974
  10    6   17   C3   C3   HC     59.999
   4    7    6   O2   C2   C3    120.001
   4    7    8   O2   C2  Car    120.001
   6    7    8   C3   C2  Car    119.998
   7    8   11   C2  Car  Car    119.998
   7    8   12   C2  Car  Car    120.001
  11    8   12  Car  Car  Car    120.001
   6    9   20   C3   C3   HC     90.000
   6    9   21   C3   C3   HC    179.974
   6    9   22   C3   C3   HC     90.000
  20    9   21   HC   C3   HC     90.000
  20    9   22   HC   C3   HC    179.974
  21    9   22   HC   C3   HC     90.000
   6   10   18   C3   C3   HC     89.999
   6   10   19   C3   C3   HC    179.974
   6   10   23   C3   C3   HC     89.996
  18   10   19   HC   C3   HC     90.000
  18   10   23   HC   C3   HC    179.974
  19   10   23   HC   C3   HC     90.005
   8   11   14  Car  Car  Car    119.998
   8   11   24  Car  Car   HC    120.000
  14   11   24  Car  Car   HC    120.002
   8   12   15  Car  Car  Car    120.001
   8   12   25  Car  Car   HC    119.998
  15   12   25  Car  Car   HC    120.002
   5   13   14   O3  Car  Car    119.998
   5   13   15   O3  Car  Car    120.001
  14   13   15  Car  Car  Car    120.001
  11   14   13  Car  Car  Car    119.998
  11   14   26  Car  Car   HC    120.002
  13   14   26  Car  Car   HC    120.000
  12   15   13  Car  Car  Car    120.001
  12   15   27  Car  Car   HC    120.002
  13   15   27  Car  Car   HC    119.998
   1   16    2    F   C3    F     90.000
   1   16    3    F   C3    F     90.000
   1   16    5    F   C3   O3    179.974
   2   16    3    F   C3    F    179.974
   2   16    5    F   C3   O3     90.000
   3   16    5    F   C3   O3     90.000


TORSION ANGLES
  16    5   13   14    179.974
  16    5   13   15      0.026
  13    5   16    1    180.000
  13    5   16    2    179.974
  13    5   16    3      0.026
   9    6    7    4      0.026
   9    6    7    8    179.974
  10    6    7    4    179.974
  10    6    7    8      0.026
  17    6    7    4    179.974
  17    6    7    8      0.026
   7    6    9   20    179.974
   7    6    9   21    180.000
   7    6    9   22      0.026
  10    6    9   20      0.026
  10    6    9   21    180.000
  10    6    9   22    179.974
  17    6    9   20    180.000
  17    6    9   21    180.000
  17    6    9   22    180.000
   7    6   10   18      0.026
   7    6   10   19      0.026
   7    6   10   23    179.974
   9    6   10   18    179.974
   9    6   10   19    179.974
   9    6   10   23      0.026
  17    6   10   18      0.026
  17    6   10   19      0.026
  17    6   10   23    179.974
   4    7    8   11    179.974
   4    7    8   12      0.026
   6    7    8   11      0.026
   6    7    8   12    179.974
   7    8   11   14    179.974
   7    8   11   24      0.026
  12    8   11   14      0.026
  12    8   11   24    179.974
   7    8   12   15    179.974
   7    8   12   25      0.026
  11    8   12   15      0.026
  11    8   12   25    179.974
   8   11   14   13      0.026
   8   11   14   26    179.974
  24   11   14   13    179.974
  24   11   14   26      0.026
   8   12   15   13      0.026
   8   12   15   27    179.974
  25   12   15   13    179.974
  25   12   15   27      0.026
   5   13   14   11    179.974
   5   13   14   26      0.026
  15   13   14   11      0.026
  15   13   14   26    179.974
   5   13   15   12    179.974
   5   13   15   27      0.026
  14   13   15   12      0.026
  14   13   15   27    179.974