3-fluoro-2-oxopropanoic acid

• ChemBase ID: 109622
• Molecular Formular: C3H3FO3
• Molecular Mass: 106.0525232
• Monoisotopic Mass: 106.00662218
• SMILES: OC(=O)C(=O)CF
• Canonical SMILES: OC(=O)C(=O)CF
• InChI: InChI=1S/C3H3FO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)
• InChIKey: CXABZTLXNODUTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-2-oxopropanoic acid
• IUPAC Traditional name: 3-fluoropyruvate
• Synonyms: FLUOROPYRUVIC ACID, NA SALT

Database IDs

• CAS Number: 2923-22-0
• PubChem SID: 162088928
• PubChem CID: 67946

CALCULATED PROPERTIES

• Acid pKa: 2.4828784
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7614243
• LogD (pH = 7.4): -3.3723216
• Log P: 0.13971768
• Molar Refractivity: 17.9998 cm^3
• Polarizability: 6.9993534 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05211902

MP Biomedicals Rare Chemical collection