2,2,2-trifluoro-N-methylacetamide

• ChemBase ID: 10013
• Molecular Formular: C3H4F3NO
• Molecular Mass: 127.0651696
• Monoisotopic Mass: 127.02449841
• SMILES: FC(F)(F)C(=O)NC
• Canonical SMILES: CNC(=O)C(F)(F)F
• InChI: InChI=1S/C3H4F3NO/c1-7-2(8)3(4,5)6/h1H3,(H,7,8)
• InChIKey: IQNHBUQSOSYAJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-N-methylacetamide
• IUPAC Traditional name: 2,2,2-trifluoro-N-methylacetamide
• Synonyms: N-Methyltrifluoroacetamide; N-Methyl-2,2,2-trifluoroacetamide; 2,2,2-Trifluoro-N-methylacetamide; N-Methyltrifluoroacetamide; N-Methyl-2,2,2-trifluoroacetamide 98%; N-甲基三氟乙酰胺

Database IDs

• CAS Number: 815-06-5
• EC Number: 212-417-7
• MDL Number: MFCD00009670
• Beilstein Number: 1703392
• PubChem SID: 24885928; 24854533; 160973320
• PubChem CID: 69948

CALCULATED PROPERTIES

• Acid pKa: 5.7927594
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.1713841
• LogD (pH = 7.4): -0.54267037
• Log P: 0.32571638
• Molar Refractivity: 20.3728 cm^3
• Polarizability: 7.3718815 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49-51 °C; 49-51 °C(lit.); 49-52°C; 50-51°C; 51-53°C
• Boiling Point: 156-157 °C(lit.); 156-157°C; 156-157°C; 156-158°C
• Flash Point: 165.2 °F; 73°C; 73°C(163°F); 74 °C

Safety Information

• Storage Warning: Flammable/Irritant/Hygroscopic/Moisture Sensitive; Hygroscopic; IRRITANT, HYGROSCOPIC
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1325
• German water hazard class: 3
• Hazard Class: 4.1
• Packing Group: 2
• Risk Statements: 36/37/38
• Safety Statements: 23-26-37; 26-36
• TSCA Listed: true; 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H228-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338; P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Purity: ≥98.0% (GC); 98%; 98+%
• Grade: purum
• Linear Formula: CF3CONHCH3

DETAILS

Sigma Aldrich - 242098

Packaging
25 g in glass bottle

Sigma Aldrich - 69460

Other Notes
Intermediate; starting material for the preparation of N-silylated derivatives1,2,3; Gabriel-type reagent for the synthesis of secondary N-methylalkylamines4,5