3,3,3-trifluoropropanal

• ChemBase ID: 99961
• Molecular Formular: C3H3F3O
• Molecular Mass: 112.0505296
• Monoisotopic Mass: 112.01359938
• SMILES: FC(CC=O)(F)F
• Canonical SMILES: O=CCC(F)(F)F
• InChI: InChI=1S/C3H3F3O/c4-3(5,6)1-2-7/h2H,1H2
• InChIKey: UTMIEQASUFFADK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoropropanal
• IUPAC Traditional name: 3,3,3-trifluoropropanal
• Synonyms: 3,3,3-Trifluoropropionaldehyde; 3,3,3-Trifluoropropaldehyde; 3,3,3-Trifluoropropanal

Database IDs

• CAS Number: 460-40-2
• MDL Number: MFCD00156074
• PubChem SID: 162086207
• PubChem CID: 68028

CALCULATED PROPERTIES

• Acid pKa: 10.470986
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.68299633
• LogD (pH = 7.4): 0.68263257
• Log P: 0.683001
• Molar Refractivity: 17.2777 cm^3
• Polarizability: 6.211331 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 56-57°C/745mm
• Density: 1.301
• Refractive Index: 1.309

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 98%