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1-bromo-2-chloro-3-(trifluoromethyl)benzene
1-bromo-2-chloro-3-(trifluoromethyl)benzene ID: AN-10462
CAS:56131-47-6
Supplier:AN PharmaTech Co Ltd

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SMILES:Brc1c(Cl)c(ccc1)C(F)(F)F	3283173
FORMULA: C7H3BrClF3
MASS: 259.4509
EXACT MASS: 257.9058744
INTERATOMIC DISTANCES

             Br   1     Cl   2      F   3      F   4      F   5      C   6
              ------------------------------------------------------------------
  Br   1    0.0000 
  Cl   2    2.0000     0.0000 
   F   3    4.3589     2.6457     0.0000 
   F   4    4.0576     2.9093     1.4142     0.0000 
   F   5    3.0880     1.2393     1.4142     2.0000     0.0000 
   C   6    2.6457     1.7320     2.0000     1.4142     1.4142     0.0000 
   C   7    1.7320     1.0000     2.6457     2.3942     1.5060     1.0000 
   C   8    3.0000     2.6458     2.6458     1.5060     2.3942     1.0001 
   C   9    3.4641     2.0000     1.0000     1.0000     1.0000     1.0000 
   C  10    1.0000     1.7320     3.6055     3.1196     2.5036     1.7320 
   C  11    2.6458     3.0000     3.6056     2.5036     3.1197     1.7321 
   C  12    1.7320     2.6457     4.0000     3.1623     3.1623     2.0000 
   H  13    3.6200     3.1408     2.6009     1.2564     2.6815     1.4158 
   H  14    3.1408     3.6200     4.0601     2.8388     3.6974     2.2901 
   H  15    1.8396     3.1407     4.6200     3.7556     3.7556     2.6200 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.7320     1.7321     0.0000 
   C  10    1.0000     2.0000     2.6457     0.0000 
   C  11    2.0000     1.0000     2.6458     1.7321     0.0000 
   C  12    1.7320     1.7321     3.0000     1.0000     1.0001     0.0000 
   H  13    2.2901     0.6200     1.8397     2.6200     1.4158     2.2901 
   H  14    2.6200     1.4158     3.1408     2.2901     0.6200     1.4158 
   H  15    2.2901     2.2901     3.6200     1.4158     1.4158     0.6200 

              H  13      H  14      H  15
              ---------------------------------
   H  13    0.0000 
   H  14    1.6200     0.0000 
   H  15    2.8059     1.6200     0.0000 



ATOMIC CHARGES
  Br   1   -0.0487772223
  Cl   2   -0.0818278448
   F   3   -0.1658487950
   F   4   -0.1658487950
   F   5   -0.1658487950
   C   6    0.0741300431
   C   7    0.0665167082
   C   8   -0.0486330778
   C   9    0.4187959354
   C  10    0.0367110470
   C  11   -0.0600970168
   C  12   -0.0463249034
   H  13    0.0623494213
   H  14    0.0618035526
   H  15    0.0628997426


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


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