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2-bromo-4-(trifluoromethyl)thiazole-5-carboxylic acid
2-bromo-4-(trifluoromethyl)thiazole-5-carboxylic acid ID: AN-9245
CAS:162651-07-2
Supplier:AN PharmaTech Co Ltd

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SMILES:Brc1sc(c(n1)C(F)(F)F)C(=O)O	22337512
FORMULA: C5HBrF3NO2S
MASS: 276.0311
EXACT MASS: 274.8863459
INTERATOMIC DISTANCES

             Br   1      S   2      F   3      F   4      F   5      O   6
              ------------------------------------------------------------------
  Br   1    0.0000 
   S   2    1.7820     0.0000 
   F   3    4.4818     3.5739     0.0000 
   F   4    3.3490     2.9488     1.4142     0.0000 
   F   5    3.9455     2.5876     1.4142     2.0000     0.0000 
   O   6    3.8543     2.0886     3.8674     4.0084     2.4605     0.0000 
   O   7    4.3155     2.6767     2.3589     2.9832     1.0136     1.7321 
   N   8    1.7819     1.6180     2.7113     1.5992     2.4070     3.3318 
   C   9    2.5876     1.6180     2.0000     1.4142     1.4142     2.6768 
   C  10    2.5876     0.9999     2.7113     2.4070     1.5992     1.7321 
   C  11    3.5201     2.5876     1.0000     1.0000     1.0000     3.1719 
   C  12    1.0000     1.0000     3.5739     2.5876     2.9488     3.0609 
   C  13    3.5202     1.7821     2.8793     3.0419     1.4876     1.0001 
   H  14    4.4734     2.7084     4.1429     4.4538     2.7322     0.6200 

              O   7      N   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   N   8    3.0608     0.0000 
   C   9    2.0886     1.0000     0.0000 
   C  10    1.7321     1.6180     1.0000     0.0000 
   C  11    1.9908     1.7820     1.0000     1.7820     0.0000 
   C  12    3.3318     0.9999     1.6180     1.6180     2.5876     0.0000 
   C  13    1.0000     2.5876     1.7820     1.0001     2.1756     2.5876 
   H  14    1.8397     3.9055     3.1840     2.2901     3.5568     3.6771 

              C  13      H  14
              ----------------------
   C  13    0.0000 
   H  14    1.4158     0.0000 



ATOMIC CHARGES
  Br   1   -0.0207354054
   S   2   -0.0534715639
   F   3   -0.1643810374
   F   4   -0.1643810374
   F   5   -0.1643810374
   O   6   -0.4767226292
   O   7   -0.2444732754
   N   8   -0.2273605854
   C   9    0.1659772928
   C  10    0.1283330770
   C  11    0.4355675361
   C  12    0.1449743425
   C  13    0.3456292665
   H  14    0.2954250564


BOND ANGLES
  10    2   12  Car   S2  Car    108.000
  13    6   14   C2   O3   HO    119.997
   9    8   12  Car  Nar  Car    108.001
   8    9   10  Nar  Car  Car    107.997
   8    9   11  Nar  Car   C3    126.001
  10    9   11  Car  Car   C3    126.001
   2   10    9   S2  Car  Car    108.001
   2   10   13   S2  Car   C2    126.004
   9   10   13  Car  Car   C2    125.995
   3   11    4    F   C3    F     90.000
   3   11    5    F   C3    F     90.000
   3   11    9    F   C3  Car    179.974
   4   11    5    F   C3    F    179.974
   4   11    9    F   C3  Car     90.000
   5   11    9    F   C3  Car     90.000
   1   12    2   Br  Car   S2    126.001
   1   12    8   Br  Car  Nar    125.999
   2   12    8   S2  Car  Nar    108.000
   6   13    7   O3   C2   O2    120.001
   6   13   10   O3   C2  Car    119.995
   7   13   10   O2   C2  Car    120.004


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