1,1,1-trifluoropropan-2-one

• ChemBase ID: 99508
• Molecular Formular: C3H3F3O
• Molecular Mass: 112.0505296
• Monoisotopic Mass: 112.01359938
• SMILES: FC(F)(F)C(=O)C
• Canonical SMILES: CC(=O)C(F)(F)F
• InChI: InChI=1S/C3H3F3O/c1-2(7)3(4,5)6/h1H3
• InChIKey: FHUDAMLDXFJHJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoropropan-2-one
• IUPAC Traditional name: 1,1,1-trifluoroacetone
• Synonyms: 1,1,1-Trifluoropropan-2-one; 1,1,1-Trifluoroacetone 98%; 1,1,1-Trifluoroacetone; 1,1,1-trifluoropropan-2-one; 1,1,1-Trifluoro-2-propanone; 1,1,1-trifluoroacetone; 1,1,1-三氟丙酮

Database IDs

• CAS Number: 421-50-1
• EC Number: 207-005-9
• MDL Number: MFCD00000423
• Beilstein Number: 1748614
• PubChem SID: 24900365; 162085772; 24889520
• PubChem CID: 9871

CALCULATED PROPERTIES

• Acid pKa: 13.285201
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2386085
• LogD (pH = 7.4): 1.2386079
• Log P: 1.2386085
• Molar Refractivity: 17.205 cm^3
• Polarizability: 6.2128572 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: <-78°C; 31 - 33°C
• Boiling Point: 21-24°C; 21-24°C; 22 °C(lit.)
• Flash Point: -22 °F; -30 °C; -30°C; -31°C(-24°F)
• Density: 1.252; 1.252 g/mL at 25 °C(lit.)
• Refractive Index: 1.3; 1.3000; n20/D 1.3(lit.)
• Vapor Pressure: 13.62 psi ( 20 °C)
• Hydrophobicity(logP): 0.351

Safety Information

• Storage Warning: Extremely Flammable/Irritant/Lachrymatory/Keep Cold
• European Hazard Symbols: Highly flammable (F+); Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 1; I
• Risk Statements: 12-36/37/38
• Safety Statements: 3/7-9-16-26-37; 7/9-16-26-29-33-36
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H224-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1993 3/PG 1
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96.0% (GC); 95%; 97%
• Grade: purum
• Linear Formula: CH3COCF3

DETAILS

Apollo Scientific Ltd - PC7180

Cylinder-1/4" NPT connection

Sigma Aldrich - T62804

Application
Used in a synthesis of 2-trifluoromethyl-7-azaindoles starting with 2,6-dihalopyridines.1 The derived chiral imine was used to prepare enantiopure α-trifluoromethyl alanines and diamines via a Strecker reaction followed by either nitrile hydrolysis or reduction.2
Packaging
5, 25, 100 g in glass bottle

Sigma Aldrich - 91680

Other Notes
Used to prepare the reactive oxidizing reagent methyl(trifluoromethyl)dioxirane, TFMD. The starting ketone has to be free of ethers1