sodium 2,6-difluorobenzoate

• ChemBase ID: 99117
• Molecular Formular: C7H3F2NaO2
• Molecular Mass: 180.0840964
• Monoisotopic Mass: 179.99988006
• SMILES: [O-]C(=O)c1c(cccc1F)F.[Na+]
• Canonical SMILES: [O-]C(=O)c1c(F)cccc1F.[Na+]
• InChI: InChI=1S/C7H4F2O2.Na/c8-4-2-1-3-5(9)6(4)7(10)11;/h1-3H,(H,10,11);/q;+1/p-1
• InChIKey: NSAGNHHXPUCREY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2,6-difluorobenzoate
• IUPAC Traditional name: sodium 2,6-difluorobenzoate
• Synonyms: Sodium 2,6-difluorobenzoate

Database IDs

• CAS Number: 6185-28-0
• MDL Number: MFCD03094398
• PubChem SID: 162085414
• PubChem CID: 23698872

CALCULATED PROPERTIES

• Acid pKa: 2.5304132
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.94813985
• LogD (pH = 7.4): -1.5938354
• Log P: 1.9162326
• Molar Refractivity: 44.5841 cm^3
• Polarizability: 12.172291 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%