2,3,4-trifluoro-6-(trifluoromethyl)benzoic acid

• ChemBase ID: 93257
• Molecular Formular: C8H2F6O2
• Molecular Mass: 244.0906992
• Monoisotopic Mass: 243.99589862
• SMILES: OC(=O)c1c(c(c(cc1C(F)(F)F)F)F)F
• Canonical SMILES: OC(=O)c1c(F)c(F)c(cc1C(F)(F)F)F
• InChI: InChI=1S/C8H2F6O2/c9-3-1-2(8(12,13)14)4(7(15)16)6(11)5(3)10/h1H,(H,15,16)
• InChIKey: OLTIALGKEMEUCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4-trifluoro-6-(trifluoromethyl)benzoic acid
• IUPAC Traditional name: 2,3,4-trifluoro-6-(trifluoromethyl)benzoic acid
• Synonyms: 2,3,4-Trifluoro-6-(trifluoromethyl)benzoic acid

Database IDs

• MDL Number: MFCD01631432
• PubChem SID: 162079942
• PubChem CID: 2777994

CALCULATED PROPERTIES

• Acid pKa: 2.1997786
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.16229528
• LogD (pH = 7.4): -0.5835159
• Log P: 2.936783
• Molar Refractivity: 39.9371 cm^3
• Polarizability: 14.005849 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant