
 3-hydroxy-5-(trifluoromethyl)benzoic Acid

 19 19  0  0  0  0  0  0  0  0999 V2000
   -0.6294    1.1493    0.0333 C   0  0  0  0  0
    0.7724    1.1104   -0.0125 C   0  0  0  0  0
    1.4304   -0.1217   -0.0662 C   0  0  0  0  0
    0.6878   -1.2969   -0.0735 C   0  0  0  0  0
   -0.7034   -1.2692   -0.0283 C   0  0  0  0  0
   -1.3791   -0.0389    0.0258 C   0  0  0  0  0
   -2.8868   -0.0131    0.0747 C   0  0  0  0  0
   -3.4483   -0.6146   -1.0102 F   0  0  0  0  0
   -3.3789   -0.6700    1.1611 F   0  0  0  0  0
   -3.4133    1.2406    0.1235 F   0  0  0  0  0
    1.3709   -2.4752   -0.1265 O   0  0  0  0  0
    1.5114    2.3951   -0.0021 C   0  0  0  0  0
    1.0058    3.5021    0.0439 O   0  0  0  0  0
    2.8441    2.2357   -0.0498 O   0  0  0  0  0
   -1.1382    2.1134    0.0752 H   0  0  0  0  0
    2.5152   -0.1767   -0.1023 H   0  0  0  0  0
   -1.2766   -2.1941   -0.0345 H   0  0  0  0  0
    0.7408   -3.2148   -0.1258 H   0  0  0  0  0
    3.1966    3.1501   -0.0369 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2 12  1  0  0  0
  3  4  2  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  5  6  2  0  0  0
  5 17  1  0  0  0
  6  7  1  0  0  0
  7 10  1  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
 11 18  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 19  1  0  0  0
M  END

>  <Chemical Name>
3-hydroxy-5-(trifluoromethyl)benzoic Acid

>  <PubChem CID>
2783146

>  <Formula>
C8H5F3O3

>  <Molecular Weight>
206.120000

>  <IUPAC Name>
3-hydroxy-5-(trifluoromethyl)benzoic acid

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=C(C=C(C=C1C(F)(F)F)O)C(=O)O

>  <Isomeric SMILES>
C1=C(C=C(C=C1C(F)(F)F)O)C(=O)O

>  <InChI Std. ID>
InChI=1S/C8H5F3O3/c9-8(10,11)5-1-4(7(13)14)2-6(12)3-5/h1-3,12H,(H,13,14)

>  <InChI Key>
BJUOAPFXYPEEMK-UHFFFAOYSA-N

