3-chloro-1,1,1-trifluoropropan-2-one

• ChemBase ID: 93105
• Molecular Formular: C3H2ClF3O
• Molecular Mass: 146.4955896
• Monoisotopic Mass: 145.97462702
• SMILES: FC(F)(F)C(=O)CCl
• Canonical SMILES: ClCC(=O)C(F)(F)F
• InChI: InChI=1S/C3H2ClF3O/c4-1-2(8)3(5,6)7/h1H2
• InChIKey: OONJVQFMOZAXOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1,1,1-trifluoropropan-2-one
• IUPAC Traditional name: 3-chloro-1,1,1-trifluoropropan-2-one
• Synonyms: 1-Chloro-3,3,3-trifluoroacetone

Database IDs

• CAS Number: 431-37-8
• MDL Number: MFCD01631508
• PubChem SID: 162079790
• PubChem CID: 2773837

CALCULATED PROPERTIES

• Acid pKa: 10.622254
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.775949
• LogD (pH = 7.4): 1.7756925
• Log P: 1.7759522
• Molar Refractivity: 21.9582 cm^3
• Polarizability: 8.193515 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 71-72°C
• Density: 1.45
• Refractive Index: 1.3445

Safety Information

• Storage Warning: Flammable/Toxic