2-fluoro-3-methylbutanoic acid

• ChemBase ID: 290067
• Molecular Formular: C5H9FO2
• Molecular Mass: 120.1221632
• Monoisotopic Mass: 120.05865775
• SMILES: CC(C)C(F)C(=O)O
• Canonical SMILES: FC(C(=O)O)C(C)C
• InChI: InChI=1S/C5H9FO2/c1-3(2)4(6)5(7)8/h3-4H,1-2H3,(H,7,8)
• InChIKey: DPPSUGSPUHMWEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-3-methylbutanoic acid
• IUPAC Traditional name: 2-fluoro-3-methylbutanoic acid
• Synonyms: 2-Fluoro-3-methylbutanoic acid

Database IDs

• CAS Number: 1578-62-7
• PubChem SID: 180675598
• PubChem CID: 15310

CALCULATED PROPERTIES

• Acid pKa: 3.995441
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2071019
• LogD (pH = 7.4): -1.8549217
• Log P: 1.3067575
• Molar Refractivity: 26.1433 cm^3
• Polarizability: 10.308884 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%