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4-bromo-2-(trifluoromethyl)benzaldehyde
4-bromo-2-(trifluoromethyl)benzaldehyde ID: AN-26966
CAS:861928-27-0
Supplier:AN PharmaTech Co Ltd

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SMILES:Brc1cc(c(cc1)C=O)C(F)(F)F	12187218
FORMULA: C8H4BrF3O
MASS: 253.0160
EXACT MASS: 251.9397614
INTERATOMIC DISTANCES

             Br   1      F   2      F   3      F   4      O   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   F   2    4.3589     0.0000 
   F   3    3.0880     1.4142     0.0000 
   F   4    4.0576     1.4142     2.0000     0.0000 
   O   5    4.5826     3.6056     3.8982     2.1918     0.0000 
   C   6    2.6457     2.0000     1.4142     1.4142     2.6458     0.0000 
   C   7    3.0000     2.6458     2.3942     1.5060     1.7320     1.0001 
   C   8    1.7320     2.6457     1.5060     2.3942     3.4641     1.0000 
   C   9    3.4641     1.0000     1.0000     1.0000     3.0000     1.0000 
   C  10    2.6458     3.6056     3.1197     2.5036     2.0000     1.7321 
   C  11    1.0000     3.6055     2.5036     3.1196     3.6055     1.7320 
   C  12    1.7320     4.0000     3.1623     3.1623     3.0000     2.0000 
   C  13    4.0000     2.6458     2.9094     1.2393     1.0000     1.7321 
   H  14    1.8397     2.6008     1.2564     2.6814     4.0130     1.4157 
   H  15    3.1408     4.0601     3.6974     2.8388     1.7732     2.2901 
   H  16    1.8396     4.6200     3.7556     3.7556     3.3533     2.6200 
   H  17    4.3433     2.2146     2.7584     0.8248     1.4158     1.8397 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.7321     1.7320     0.0000 
   C  10    1.0000     2.0000     2.6458     0.0000 
   C  11    2.0000     1.0000     2.6457     1.7321     0.0000 
   C  12    1.7321     1.7320     3.0000     1.0001     1.0000     0.0000 
   C  13    1.0000     2.6458     2.0000     1.7320     3.0000     2.6458 
   H  14    2.2901     0.6200     1.8396     2.6200     1.4158     2.2900 
   H  15    1.4158     2.6200     3.1408     0.6200     2.2901     1.4158 
   H  16    2.2901     2.2901     3.6200     1.4158     1.4158     0.6200 
   H  17    1.4158     2.8292     1.7733     2.2901     3.3533     3.1408 

              C  13      H  14      H  15      H  16      H  17
              -------------------------------------------------------
   C  13    0.0000 
   H  14    3.1408     0.0000 
   H  15    1.8397     3.2400     0.0000 
   H  16    3.1408     2.8059     1.6200     0.0000 
   H  17    0.6200     3.2380     2.4522     3.6739     0.0000 



ATOMIC CHARGES
  Br   1   -0.0502785366
   F   2   -0.1658788321
   F   3   -0.1658788321
   F   4   -0.1658788321
   O   5   -0.2956870583
   C   6    0.0660142344
   C   7    0.0258629414
   C   8   -0.0354511722
   C   9    0.4180922765
   C  10   -0.0499546224
   C  11    0.0184491752
   C  12   -0.0470820142
   C  13    0.1507384537
   H  14    0.0634224885
   H  15    0.0624854250
   H  16    0.0628742642
   H  17    0.1081506411


BOND ANGLES
   7    6    8  Car  Car  Car    120.001
   7    6    9  Car  Car   C3    119.998
   8    6    9  Car  Car   C3    120.001
   6    7   10  Car  Car  Car    119.998
   6    7   13  Car  Car   C2    120.001
  10    7   13  Car  Car   C2    120.001
   6    8   11  Car  Car  Car    120.001
   6    8   14  Car  Car   HC    119.998
  11    8   14  Car  Car   HC    120.002
   2    9    3    F   C3    F     90.000
   2    9    4    F   C3    F     90.000
   2    9    6    F   C3  Car    179.974
   3    9    4    F   C3    F    179.974
   3    9    6    F   C3  Car     90.000
   4    9    6    F   C3  Car     90.000
   7   10   12  Car  Car  Car    119.998
   7   10   15  Car  Car   HC    120.002
  12   10   15  Car  Car   HC    120.000
   1   11    8   Br  Car  Car    120.001
   1   11   12   Br  Car  Car    119.999
   8   11   12  Car  Car  Car    120.001
  10   12   11  Car  Car  Car    120.001
  10   12   16  Car  Car   HC    119.998
  11   12   16  Car  Car   HC    120.001
   5   13    7   O2   C2  Car    119.999
   5   13   17   O2   C2   HC    120.001
   7   13   17  Car   C2   HC    120.001


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