1,1,1-trifluoro-3,3,3-trihydroxypropan-2-one

• ChemBase ID: 97409
• Molecular Formular: C3H3F3O4
• Molecular Mass: 160.0487296
• Monoisotopic Mass: 159.99834324
• SMILES: O=C(C(O)(O)O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)C(O)(O)O
• InChI: InChI=1S/C3H3F3O4/c4-2(5,6)1(7)3(8,9)10/h8-10H
• InChIKey: PAAGNFWOLAEESZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-3,3,3-trihydroxypropan-2-one
• IUPAC Traditional name: 1,1,1-trifluoro-3,3,3-trihydroxypropan-2-one
• Synonyms: Trifluoropyruvic acid monohydrate

Database IDs

• CAS Number: 431-72-1
• MDL Number: MFCD08461599
• PubChem SID: 162084016
• PubChem CID: 2782443

CALCULATED PROPERTIES

• Acid pKa: 9.270784
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.02031511
• LogD (pH = 7.4): -0.026045263
• Log P: -0.02024157
• Molar Refractivity: 22.4371 cm^3
• Polarizability: 8.549543 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122-125°C
• Flash Point: none°C

Safety Information

• Storage Warning: Corrosive