4,4,4-trifluorobutanal

• ChemBase ID: 8204
• Molecular Formular: C4H5F3O
• Molecular Mass: 126.0771096
• Monoisotopic Mass: 126.02924944
• SMILES: O=CCCC(F)(F)F
• Canonical SMILES: O=CCCC(F)(F)F
• InChI: InChI=1S/C4H5F3O/c5-4(6,7)2-1-3-8/h3H,1-2H2
• InChIKey: SCJCDNUXDWFVFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluorobutanal
• IUPAC Traditional name: 4,4,4-trifluorobutanal
• Synonyms: 4,4,4-Trifluorobutyraldehyde; 4,4,4-Trifluorobutanal 95%; 4,4,4-Trifluorobutyraldehyde, tech.

Database IDs

• CAS Number: 406-87-1
• MDL Number: MFCD00190643
• PubChem SID: 160971511
• PubChem CID: 2777083

CALCULATED PROPERTIES

• Acid pKa: 8.843644
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9531074
• LogD (pH = 7.4): 0.93795276
• Log P: 0.9533041
• Molar Refractivity: 21.7295 cm^3
• Polarizability: 7.9060545 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94-97°C

Safety Information

• Storage Warning: Flammable; IRRITANT, FLAMMABLE
• TSCA Listed: false