N,N-diethyl-2,2,2-trifluoroacetamide

• ChemBase ID: 11909
• Molecular Formular: C6H10F3NO
• Molecular Mass: 169.1449096
• Monoisotopic Mass: 169.07144861
• SMILES: C(=O)(N(CC)CC)C(F)(F)F
• Canonical SMILES: CCN(C(=O)C(F)(F)F)CC
• InChI: InChI=1S/C6H10F3NO/c1-3-10(4-2)5(11)6(7,8)9/h3-4H2,1-2H3
• InChIKey: CODXZFSZJFCVBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-2,2,2-trifluoroacetamide
• IUPAC Traditional name: N,N-diethyl-2,2,2-trifluoroacetamide
• Synonyms: Trifluoroacetic acid diethylamide; N,N-Diethyl-2,2,2-trifluoroacetamide; N,N-Diethyl-2,2,2-trifluoroacetamide; N,N-Diethyl-2,2,2-trifluoroacetamide 99%; N,N-二乙基-2,2,2-三氟乙酰胺

Database IDs

• CAS Number: 360-92-9
• MDL Number: MFCD00192034
• PubChem SID: 160975216; 24865928
• PubChem CID: 225443

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2630084
• LogD (pH = 7.4): 1.2630084
• Log P: 1.2630084
• Molar Refractivity: 34.7667 cm^3
• Polarizability: 12.5654545 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 157-160°C; 65-67 °C/24 mmHg(lit.); 65-67°C/24mm
• Flash Point: 109.4 °F; 43 °C; 43°C; 43°C(110°F)
• Density: 1.142; 1.2; 1.2 g/mL at 25 °C(lit.); 1.200
• Refractive Index: 1.38; 1.3800; n20/D 1.38(lit.)

Safety Information

• Storage Warning: Irritant; IRRITANT, FLAMMABLE
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-20/21/22-36/37/38
• Safety Statements: 16-26-36; 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H312-H315-H319-H332-H335; H301-H311-H332-H315-H319-H335-H226
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 97%; 98%; 99%
• Linear Formula: CF3CON(C2H5)2

DETAILS

Sigma Aldrich - 416797

Packaging
1, 5 g in glass bottle