3,3,3-trifluoro-2-methylpropanal

• ChemBase ID: 99759
• Molecular Formular: C4H5F3O
• Molecular Mass: 126.0771096
• Monoisotopic Mass: 126.02924944
• SMILES: O=CC(C(F)(F)F)C
• Canonical SMILES: O=CC(C(F)(F)F)C
• InChI: InChI=1S/C4H5F3O/c1-3(2-8)4(5,6)7/h2-3H,1H3
• InChIKey: QLHMHPBDSYKXRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,3-trifluoro-2-methylpropanal
• IUPAC Traditional name: 3,3,3-trifluoro-2-methylpropanal
• Synonyms: 2-(Trifluoromethyl)propanal; 2-(Trifluoromethyl)propionaldehyde; 2-Methyl-3,3,3-trifluoropropaldehyde; 2-Methyl-3,3,3-trifluoropropanal 98%

Database IDs

• CAS Number: 58928-28-2
• MDL Number: MFCD00042425
• PubChem SID: 162086008
• PubChem CID: 2782188

CALCULATED PROPERTIES

• Acid pKa: 8.661168
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2256901
• LogD (pH = 7.4): 1.2030039
• Log P: 1.2259872
• Molar Refractivity: 21.8522 cm^3
• Polarizability: 7.9062366 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 66°C

Safety Information

• Storage Warning: Flammable/Harmful/Irritant/Keep Cold/Store under Argon

DETAILS

Apollo Scientific Ltd - PC7762

Stabilised with 1-5% water