sodium 2,3,4,5-tetrafluorobenzoate

• ChemBase ID: 99122
• Molecular Formular: C7HF4NaO2
• Molecular Mass: 216.0650228
• Monoisotopic Mass: 215.98103643
• SMILES: [O-]C(=O)c1c(c(c(c(c1)F)F)F)F.[Na+]
• Canonical SMILES: [O-]C(=O)c1cc(F)c(c(c1F)F)F.[Na+]
• InChI: InChI=1S/C7H2F4O2.Na/c8-3-1-2(7(12)13)4(9)6(11)5(3)10;/h1H,(H,12,13);/q;+1/p-1
• InChIKey: PVMKPXIEIWFYDX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2,3,4,5-tetrafluorobenzoate
• IUPAC Traditional name: sodium 2,3,4,5-tetrafluorobenzoate
• Synonyms: Sodium 2,3,4,5-tetrafluorobenzoate

Database IDs

• CAS Number: 67852-79-3
• MDL Number: MFCD03094400
• PubChem SID: 162085419
• PubChem CID: 23675288

CALCULATED PROPERTIES

• Acid pKa: 2.846471
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.3986012
• LogD (pH = 7.4): -1.2885838
• Log P: 2.2016366
• Molar Refractivity: 45.0169 cm^3
• Polarizability: 12.071453 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%