3,3,3-trifluoro-2-oxopropanal

• ChemBase ID: 93277
• Molecular Formular: C3HF3O2
• Molecular Mass: 126.0340496
• Monoisotopic Mass: 125.99286393
• SMILES: FC(F)(F)C(=O)C=O
• Canonical SMILES: O=CC(=O)C(F)(F)F
• InChI: InChI=1S/C3HF3O2/c4-3(5,6)2(8)1-7/h1H
• InChIKey: CNQOORHYEKAWRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-2-oxopropanal
• IUPAC Traditional name: 3,3,3-trifluoro-2-oxopropanal
• Synonyms: 2-Oxo-3,3,3-trifluoropropanal; Trifluoromethylglyoxal; Trifluoropyruvaldehyde; 3,3,3-trifluoro-2-oxopropanal

Database IDs

• CAS Number: 91944-47-7
• MDL Number: MFCD03092983
• PubChem SID: 162079962
• PubChem CID: 2779024

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3282791
• LogD (pH = 7.4): 1.3282791
• Log P: 1.3282791
• Molar Refractivity: 18.0613 cm^3
• Polarizability: 6.514172 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.597

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%