sodium 3,5-difluorobenzoate

• ChemBase ID: 99587
• Molecular Formular: C7H3F2NaO2
• Molecular Mass: 180.0840964
• Monoisotopic Mass: 179.99988006
• SMILES: Fc1cc(cc(c1)C(=O)[O-])F.[Na+]
• Canonical SMILES: [O-]C(=O)c1cc(F)cc(c1)F.[Na+]
• InChI: InChI=1S/C7H4F2O2.Na/c8-5-1-4(7(10)11)2-6(9)3-5;/h1-3H,(H,10,11);/q;+1/p-1
• InChIKey: FXZLBDIGNGMDOK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3,5-difluorobenzoate
• IUPAC Traditional name: sodium 3,5-difluorobenzoate
• Synonyms: Sodium 3,5-difluorobenzoate

Database IDs

• CAS Number: 530141-39-0
• MDL Number: MFCD03788553
• PubChem SID: 162085850
• PubChem CID: 2779346

CALCULATED PROPERTIES

• Acid pKa: 3.4395456
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.13347962
• LogD (pH = 7.4): -1.4763427
• Log P: 1.9162326
• Molar Refractivity: 44.5841 cm^3
• Polarizability: 12.168728 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%