2,2,2-trifluoro-N-methoxy-N-methylacetamide

• ChemBase ID: 12003
• Molecular Formular: C4H6F3NO2
• Molecular Mass: 157.0911496
• Monoisotopic Mass: 157.0350631
• SMILES: O=C(C(F)(F)F)N(OC)C
• Canonical SMILES: CON(C(=O)C(F)(F)F)C
• InChI: InChI=1S/C4H6F3NO2/c1-8(10-2)3(9)4(5,6)7/h1-2H3
• InChIKey: JDBJZZTZYKUFFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-N-methoxy-N-methylacetamide
• IUPAC Traditional name: 2,2,2-trifluoro-N-methoxy-N-methylacetamide
• Synonyms: N-Methoxy-N-methyltrifluoroacetamide; N-Methoxy-N-(trifluoroacetyl)methylamine; N-Methoxy-N-methyl-2,2,2-trifluoroacetamide; N-Methoxy-N-methyltrifluoroacetamide 98%; N-Methyl-N-methoxytrifluoroacetamide; N-Methoxy-N-methyl-2,2,2-trifluoroacetamide; N-甲基-N-甲氧基三氟乙酰胺; N-甲氧基-N-甲基-2,2,2-三氟乙酰胺

Database IDs

• CAS Number: 104863-67-4
• MDL Number: MFCD00077565
• PubChem SID: 24883319; 160975310
• PubChem CID: 2782382

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.70049536
• LogD (pH = 7.4): 0.70049536
• Log P: 0.70049536
• Molar Refractivity: 26.6197 cm^3
• Polarizability: 9.901754 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 52°C/30mm; 53 °C/30 mmHg(lit.)
• Flash Point: 116.6 °F; 47 °C; 47.8°C
• Density: 1.299 g/mL at 25 °C(lit.); 1.300

Safety Information

• Storage Warning: Flammable/Toxic/Irritant; IRRITANT
• European Hazard Symbols: Toxic (T)
• UN Number: 1992
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-25-36
• Safety Statements: 16-26-45
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H319
• GHS Precautionary statements: P301 + P310-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 1992 3/PG 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C4H6F3NO2

DETAILS

Sigma Aldrich - 644153

Packaging
5, 25 mL in glass bottle