2-hydroxy-3-(trifluoromethoxy)benzoic acid

• ChemBase ID: 799767
• Molecular Formular: C8H5F3O4
• Molecular Mass: 222.1181096
• Monoisotopic Mass: 222.0139933
• SMILES: c1(C(=O)O)c(c(ccc1)OC(F)(F)F)O
• Canonical SMILES: OC(=O)c1cccc(c1O)OC(F)(F)F
• InChI: InChI=1S/C8H5F3O4/c9-8(10,11)15-5-3-1-2-4(6(5)12)7(13)14/h1-3,12H,(H,13,14)
• InChIKey: SDFAGXLFYRIEBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-(trifluoromethoxy)benzoic acid
• IUPAC Traditional name: 2-hydroxy-3-(trifluoromethoxy)benzoic acid
• Synonyms: 2-hydroxy-3-(trifluoromethoxy)benzoic acid

Database IDs

• CAS Number: 773873-50-0

CALCULATED PROPERTIES

• Acid pKa: 2.526234
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5407337
• LogD (pH = 7.4): -0.10189265
• Log P: 3.408375
• Molar Refractivity: 38.3654 cm^3
• Polarizability: 15.580207 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%