1,1,1-trifluoro-3-methylbutan-2-one

• ChemBase ID: 61815
• Molecular Formular: C5H7F3O
• Molecular Mass: 140.1036896
• Monoisotopic Mass: 140.0448995
• SMILES: C(C(=O)C(C)C)(F)(F)F
• Canonical SMILES: CC(C(=O)C(F)(F)F)C
• InChI: InChI=1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3
• InChIKey: NLCCAFQWEKMQLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-3-methylbutan-2-one
• IUPAC Traditional name: 1,1,1-trifluoro-3-methylbutan-2-one
• Synonyms: 1,1,1-Trifluoro-3-methylbutan-2-one

Database IDs

• CAS Number: 382-03-6
• MDL Number: MFCD08275465
• PubChem SID: 162027554
• PubChem CID: 238398

CALCULATED PROPERTIES

• Acid pKa: 14.3792515
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4821305
• LogD (pH = 7.4): 2.4821305
• Log P: 2.4821305
• Molar Refractivity: 26.4064 cm^3
• Polarizability: 9.636503 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%