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2-BROMO-5-FLUOROPHENYLACETIC ACID
2-BROMO-5-FLUOROPHENYLACETIC ACID
ID: BP-12088
CAS:739336-26-6
Supplier:BroadPharm

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SMILES:c1(CC(=O)O)c(ccc(c1)F)Br	
FORMULA: C8H6BrFO2
MASS: 233.0344
EXACT MASS: 231.9535197
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    2.4752     0.0000 
   C   3    1.4342     1.4177     0.0000 
   C   4    1.4450     3.7887     2.4875     0.0000 
   C   5    1.4250     2.8727     2.4807     2.4870     0.0000 
   O   6    2.8435     1.4333     2.4591     4.2885     2.4751     0.0000 
   C   7    2.4875     4.9626     3.7949     1.4342     2.8668     5.1562 
   C   8    2.4798     4.3135     3.7955     2.8667     1.4409     3.7981 
  Br   9    2.4941     4.2885     2.8709     1.4333     3.7951     5.1514 
   O  10    3.7711     1.4156     2.4584     4.9459     4.2883     2.4724 
   C  11    2.8668     5.1723     4.3009     2.4807     2.4875     4.9626 
   F  12    3.7912     5.1890     4.9713     4.3042     2.4906     4.3156 

              C   7      C   8     Br   9      O  10      C  11      F  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.4735     0.0000 
  Br   9    2.4879     4.3000     0.0000 
   O  10    6.2286     5.7291     5.1424     0.0000 
   C  11    1.4250     1.4301     3.7910     6.5547     0.0000 
   F  12    3.7871     1.4375     5.7375     6.5729     2.4843     0.0000 




ATOMIC CHARGES
   C   1   -0.0024799732
   C   2    0.3692360545
   C   3    0.1409142049
   C   4    0.0312726728
   C   5    0.0264097808
   O   6   -0.2452764253
   C   7    0.0086968213
   C   8    0.1398738653
  Br   9   -0.0493110716
   O  10   -0.2452764253
   C  11    0.0301222557
   F  12   -0.2041817599


BOND ANGLES
   3    1    4   C3  Car  Car    119.522
   3    1    5   C3  Car  Car    120.364
   4    1    5  Car  Car  Car    120.114
   3    2    6   C3  Cac O.co2    119.203
   3    2   10   C3  Cac O.co2    120.381
   6    2   10 O.co2  Cac O.co2    120.416
   1    3    2  Car   C3  Cac    120.433
   1    4    7  Car  Car  Car    119.522
   1    4    9  Car  Car   Br    120.114
   7    4    9  Car  Car   Br    120.364
   1    5    8  Car  Car  Car    119.828
   4    7   11  Car  Car  Car    120.364
   5    8   11  Car  Car  Car    120.094
   5    8   12  Car  Car    F    119.828
  11    8   12  Car  Car    F    120.077
   7   11    8  Car  Car  Car    120.077


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