2-chloro-3,4,5,6-tetrafluorobenzoic acid

• ChemBase ID: 94104
• Molecular Formular: C7HClF4O2
• Molecular Mass: 228.5282528
• Monoisotopic Mass: 227.96011983
• SMILES: OC(=O)c1c(c(c(c(c1Cl)F)F)F)F
• Canonical SMILES: OC(=O)c1c(F)c(F)c(c(c1Cl)F)F
• InChI: InChI=1S/C7HClF4O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)
• InChIKey: FTLLRNYFQGXOTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3,4,5,6-tetrafluorobenzoic acid
• IUPAC Traditional name: 2-chloro-3,4,5,6-tetrafluorobenzoic acid
• Synonyms: 2,3,4,5-Tetrafluoro-6-chlorobenzoic acid

Database IDs

• MDL Number: MFCD03425889
• PubChem SID: 162080759
• PubChem CID: 228598

CALCULATED PROPERTIES

• Acid pKa: 1.8797202
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.46589732
• LogD (pH = 7.4): -0.7193745
• Log P: 2.8056812
• Molar Refractivity: 38.9846 cm^3
• Polarizability: 14.234272 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true