2,2,2-trifluoro-N-methyl-N-(trifluoroacetyl)acetamide

• ChemBase ID: 53037
• Molecular Formular: C5H3F6NO2
• Molecular Mass: 223.0732392
• Monoisotopic Mass: 223.00679766
• SMILES: C(=O)(N(C)C(=O)C(F)(F)F)C(F)(F)F
• Canonical SMILES: CN(C(=O)C(F)(F)F)C(=O)C(F)(F)F
• InChI: InChI=1S/C5H3F6NO2/c1-12(2(13)4(6,7)8)3(14)5(9,10)11/h1H3
• InChIKey: AWGBWLXGUPTXHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-N-methyl-N-(trifluoroacetyl)acetamide
• IUPAC Traditional name: 2,2,2-trifluoro-N-methyl-N-(trifluoroacetyl)acetamide
• Synonyms: 2,2,2-Trifluoro-N-methyl-N-(2,2,2-trifluoroacetyl)acetamide; MBTFA; N-Methyl-2,2,2-trifluoro-N-(trifluoroacetyl)acetamide; N,N-Bis(trifluoroacetyl)methylamine; N-Methylbis(trifluoroacetamide) 98%; N-Methylbis(trifluoroacetamide) 99+%; N-METHYL-bis-(TRI-FLUOROACETAMIDE); N-Methyl-bis(trifluoroacetamide); N-甲基-双(三氟乙酰胺)

Database IDs

• CAS Number: 685-27-8
• EC Number: 211-680-5
• MDL Number: MFCD00000412
• Beilstein Number: 1878402
• PubChem SID: 24884423; 24896572; 162057800
• PubChem CID: 69635

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4466534
• LogD (pH = 7.4): 1.4466534
• Log P: 1.4466534
• Molar Refractivity: 30.9489 cm^3
• Polarizability: 11.311375 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120-122°C; 121-122 °C(lit.); 123-124°C
• Flash Point: 113 °F; 42°C; 45 °C
• Density: 1.547; 1.547 g/mL at 25 °C; 1.55 g/ml
• Refractive Index: 1.346; n20/D 1.346; n20/D 1.346(lit.)

Safety Information

• Storage Condition: 2-8°C, Desiccate
• Storage Warning: Flammable/Corrosive/Moisture Sensitive; Flammable/Corrosive/Moisture Sensitive/Store under Argon/Keep Cold; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 2920
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 10-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2920 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ~95% (capillary GC); ~98% (GC); ≥97.0% (GC); ≥99.0% (GC); 98%
• Grade: for GC derivatization; purum
• Suitability: complies for derivatization
• Analyte suitability: (alcohols)
• Derivatization reagent for: Acylations; Silylations
• Linear Formula: CF3CON(CH3)COCF3

DETAILS

MP Biomedicals - 02155674

(MBTFA) 1 ml = approx. 1.55 g

Apollo Scientific Ltd - PC3047

Trifluoroacetylating reagent for alcohols, thiols, phenols, carboxylic acids and amides.

Sigma Aldrich - M0789

Application
用于引入三氟乙酰基团的试剂。
包装
5 mL in glass bottle

Sigma Aldrich - M9513

Application
用于引入三氟乙酰基团的试剂。

Sigma Aldrich - 65945

Application
Reagent for introducing trifluoroacetyl group.

Sigma Aldrich - 65943

Application
Reagent for introducing trifluoroacetyl group.
Other Notes
Reagent for trifluoroacetylations under mild conditions1,2