sodium 2,5-difluorobenzoate

• ChemBase ID: 99114
• Molecular Formular: C7H3F2NaO2
• Molecular Mass: 180.0840964
• Monoisotopic Mass: 179.99988006
• SMILES: [O-]C(=O)c1c(ccc(c1)F)F.[Na+]
• Canonical SMILES: Fc1ccc(c(c1)C(=O)[O-])F.[Na+]
• InChI: InChI=1S/C7H4F2O2.Na/c8-4-1-2-6(9)5(3-4)7(10)11;/h1-3H,(H,10,11);/q;+1/p-1
• InChIKey: YABTWKXFBHYZNH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2,5-difluorobenzoate
• IUPAC Traditional name: sodium 2,5-difluorobenzoate
• Synonyms: 2,5-Difluorobenzoic acid, sodium salt; Sodium 2,5-difluorobenzoate

Database IDs

• CAS Number: 522651-42-9
• MDL Number: MFCD03094396
• PubChem SID: 162085411
• PubChem CID: 23698870

CALCULATED PROPERTIES

• Acid pKa: 2.960576
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.5821364
• LogD (pH = 7.4): -1.5628558
• Log P: 1.9162326
• Molar Refractivity: 44.5841 cm^3
• Polarizability: 12.170874 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant