sodium 3-fluorobenzoate

• ChemBase ID: 12189
• Molecular Formular: C7H4FNaO2
• Molecular Mass: 162.0936332
• Monoisotopic Mass: 162.00930187
• SMILES: c1cc(cc(c1)C(=O)[O-])F.[Na+]
• Canonical SMILES: Fc1cccc(c1)C(=O)[O-].[Na+]
• InChI: InChI=1S/C7H5FO2.Na/c8-6-3-1-2-5(4-6)7(9)10;/h1-4H,(H,9,10);/q;+1/p-1
• InChIKey: GCXUCULHJVOCJG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-fluorobenzoate
• IUPAC Traditional name: sodium 3-fluorobenzoate
• Synonyms: Sodium 3-fluorobenzoate

Database IDs

• CAS Number: 499-57-0; 499-57-0
• MDL Number: MFCD03788550
• PubChem SID: 160975496
• PubChem CID: 2779345

CALCULATED PROPERTIES

• Acid pKa: 3.7577567
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.03052693
• LogD (pH = 7.4): -1.5077434
• Log P: 1.7735306
• Molar Refractivity: 44.3677 cm^3
• Polarizability: 12.317583 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false