sodium 3,4-difluorobenzoate

• ChemBase ID: 99115
• Molecular Formular: C7H3F2NaO2
• Molecular Mass: 180.0840964
• Monoisotopic Mass: 179.99988006
• SMILES: [O-]C(=O)c1cc(c(cc1)F)F.[Na+]
• Canonical SMILES: [O-]C(=O)c1ccc(c(c1)F)F.[Na+]
• InChI: InChI=1S/C7H4F2O2.Na/c8-5-2-1-4(7(10)11)3-6(5)9;/h1-3H,(H,10,11);/q;+1/p-1
• InChIKey: ABEWMCSPOKFJCI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3,4-difluorobenzoate
• IUPAC Traditional name: sodium 3,4-difluorobenzoate
• Synonyms: Sodium 3,4-difluorobenzoate

Database IDs

• CAS Number: 522651-44-1
• PubChem SID: 162085412
• PubChem CID: 23698871

CALCULATED PROPERTIES

• Acid pKa: 3.9253192
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3349321
• LogD (pH = 7.4): -1.2840939
• Log P: 1.9162326
• Molar Refractivity: 44.5841 cm^3
• Polarizability: 12.166323 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true