3,3,3-trifluoro-2-oxopropanoic acid hydrate

• ChemBase ID: 12174
• Molecular Formular: C3H3F3O4
• Molecular Mass: 160.0487296
• Monoisotopic Mass: 159.99834324
• SMILES: C(C(=O)C(=O)O)(F)(F)F.O
• Canonical SMILES: O=C(C(F)(F)F)C(=O)O.O
• InChI: InChI=1S/C3HF3O3.H2O/c4-3(5,6)1(7)2(8)9;/h(H,8,9);1H2
• InChIKey: DVIOGFLGQOLWTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-2-oxopropanoic acid hydrate
• IUPAC Traditional name: 3,3,3-trifluoro-2-oxopropanoic acid hydrate
• Synonyms: Trifluoropyruvic acid, monohydrate

Database IDs

• CAS Number: 431-72-1
• MDL Number: MFCD04038370
• PubChem SID: 160975481
• PubChem CID: 13697406

CALCULATED PROPERTIES

• Acid pKa: 1.5740039
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1847847
• LogD (pH = 7.4): -2.329077
• Log P: 1.1982026
• Molar Refractivity: 18.9999 cm^3
• Polarizability: 7.165926 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-125°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false