2,3,4,6-tetrafluorobenzoic acid

• ChemBase ID: 100525
• Molecular Formular: C7H2F4O2
• Molecular Mass: 194.0831928
• Monoisotopic Mass: 193.99909218
• SMILES: Fc1c(c(cc(c1F)F)F)C(=O)O
• Canonical SMILES: OC(=O)c1c(F)cc(c(c1F)F)F
• InChI: InChI=1S/C7H2F4O2/c8-2-1-3(9)5(10)6(11)4(2)7(12)13/h1H,(H,12,13)
• InChIKey: JMVKZWLEXQRABZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,4,6-tetrafluorobenzoic acid
• IUPAC Traditional name: 2,3,4,6-tetrafluorobenzoic acid
• Synonyms: 2,3,4,6-Tetrafluorobenzoic acid 98%

Database IDs

• MDL Number: MFCD00039523
• PubChem SID: 162086320
• PubChem CID: 2776591

CALCULATED PROPERTIES

• Acid pKa: 2.3726032
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.78113234
• LogD (pH = 7.4): -1.3142507
• Log P: 2.2016366
• Molar Refractivity: 34.1798 cm^3
• Polarizability: 12.173444 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-98°C

Safety Information

• Storage Warning: Irritant