1,1,1-trifluorobutan-2-one

• ChemBase ID: 8108
• Molecular Formular: C4H5F3O
• Molecular Mass: 126.0771096
• Monoisotopic Mass: 126.02924944
• SMILES: C(C(=O)CC)(F)(F)F
• Canonical SMILES: CCC(=O)C(F)(F)F
• InChI: InChI=1S/C4H5F3O/c1-2-3(8)4(5,6)7/h2H2,1H3
• InChIKey: QBVHMPFSDVNFAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluorobutan-2-one
• IUPAC Traditional name: 1,1,1-trifluorobutan-2-one
• Synonyms: 1,1,1-Trifluorobutan-2-one 95%; 1,1,1-Trifluoro-2-butanone; Ethyl 1,1,1-trifluoromethyl ketone; 1,1,1-Trifluoromethyl ethyl ketone; 1,1,1-Trifluoro-2-butanone; 1,1,1-三氟-2-丁酮

Database IDs

• CAS Number: 381-88-4
• EC Number: 000-000-0
• MDL Number: MFCD00190641
• Beilstein Number: 1702220
• PubChem SID: 24878618; 160971415
• PubChem CID: 238288

CALCULATED PROPERTIES

• Acid pKa: 13.863283
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9391443
• LogD (pH = 7.4): 1.9391441
• Log P: 1.9391443
• Molar Refractivity: 21.8319 cm^3
• Polarizability: 7.9077773 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 44-45°C; 44-45°C; 50-51 °C(lit.)
• Flash Point: 1.4 °F; -17 °C; -17°C(1°F)
• Density: 0.929; 0.929 g/mL at 25 °C(lit.)
• Refractive Index: 1.307; 1.3070; n20/D 1.322(lit.)

Safety Information

• Storage Warning: Flammable; IRRITANT, FLAMMABLE
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1224; UN1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11; 11-36/37/38
• Safety Statements: 9-16-26-29-33-37; 9-16-29-33
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225; H225-H315-H319-H335
• GHS Precautionary statements: P210; P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1224 3/PG 2

Product Information

• Purity: 95%; 96%; 97%
• Linear Formula: CF3COC2H5

DETAILS

Sigma Aldrich - 542628

Packaging
1, 5 g in glass bottle