4,4,4-trifluorobutan-2-one

• ChemBase ID: 8202
• Molecular Formular: C4H5F3O
• Molecular Mass: 126.0771096
• Monoisotopic Mass: 126.02924944
• SMILES: O=C(CC(F)(F)F)C
• Canonical SMILES: CC(=O)CC(F)(F)F
• InChI: InChI=1S/C4H5F3O/c1-3(8)2-4(5,6)7/h2H2,1H3
• InChIKey: BTXXTMOWISPQSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluorobutan-2-one
• IUPAC Traditional name: 4,4,4-trifluorobutan-2-one
• Synonyms: (Trifluoromethyl)acetone; 3-Oxo-1,1,1-trifluorobutane; 4,4,4-Trifluorobutan-2-one 97%; 4,4,4-Trifluoro-2-butanone; 4,4,4-Trifluorobutan-2-one; 4,4,4-trifluoro-2-butanone; 4,4,4-三氟-2-丁酮

Database IDs

• CAS Number: 2366-70-3
• MDL Number: MFCD00077601
• PubChem SID: 160971509
• PubChem CID: 539001

CALCULATED PROPERTIES

• Acid pKa: 13.545347
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1712427
• LogD (pH = 7.4): 1.1712425
• Log P: 1.1712427
• Molar Refractivity: 21.7542 cm^3
• Polarizability: 7.906168 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95-96°C; 95-96°C
• Flash Point: 37°C; 37°C(99°F)
• Density: 1.05

Safety Information

• Storage Warning: Flammable/Irritant; IRRITANT, FLAMMABLE
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1224
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38
• Safety Statements: 23-26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 97%