2-(2-fluorophenyl)butanedioic acid

• ChemBase ID: 271441
• Molecular Formular: C10H9FO4
• Molecular Mass: 212.1744632
• Monoisotopic Mass: 212.04848699
• SMILES: C(c1c(F)cccc1)(C(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)CC(c1ccccc1F)C(=O)O
• InChI: InChI=1S/C10H9FO4/c11-8-4-2-1-3-6(8)7(10(14)15)5-9(12)13/h1-4,7H,5H2,(H,12,13)(H,14,15)
• InChIKey: KPKJCNYCVCNXTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluorophenyl)butanedioic acid
• IUPAC Traditional name: 2-(2-fluorophenyl)butanedioic acid
• Synonyms: 2-(2-fluorophenyl)butanedioic acid

Database IDs

• MDL Number: MFCD16308354
• PubChem SID: 164327351
• PubChem CID: 50990542

CALCULATED PROPERTIES

• Acid pKa: 3.673215
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.84368896
• LogD (pH = 7.4): -4.037618
• Log P: 1.4210092
• Molar Refractivity: 48.4229 cm^3
• Polarizability: 18.568987 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 0.995

Product Information

• Purity: 95%