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

• ChemBase ID: 9021
• Molecular Formular: C4HF6NO2
• Molecular Mass: 209.0466592
• Monoisotopic Mass: 208.9911476
• SMILES: N(C(=O)C(F)(F)F)C(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)NC(=O)C(F)(F)F
• InChI: InChI=1S/C4HF6NO2/c5-3(6,7)1(12)11-2(13)4(8,9)10/h(H,11,12,13)
• InChIKey: GMQVFHZSXKJCIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-N-(trifluoroacetyl)acetamide
• IUPAC Traditional name: 2,2,2-trifluoro-N-(trifluoroacetyl)acetamide
• Synonyms: Bistrifluoroacetamide; BTFA; Bistrifluoroacetamide; 双三氟乙酰胺

Database IDs

• CAS Number: 407-24-9
• EC Number: 206-981-3
• MDL Number: MFCD00013564
• Beilstein Number: 1793118
• PubChem SID: 160972328; 24849216
• PubChem CID: 67885

CALCULATED PROPERTIES

• Acid pKa: 2.9502492
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6252253
• LogD (pH = 7.4): -0.71863276
• Log P: 1.2229773
• Molar Refractivity: 26.0522 cm^3
• Polarizability: 9.684717 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80-86 °C; 84°C

Safety Information

• Storage Warning: CORROSIVE
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 98%
• Linear Formula: (CF3CO)2NH

DETAILS

Sigma Aldrich - 15225

Other Notes
Reagent for the trifluoroacetylation of amino-, hydroxy- and thiol-groups (useful for GLC and MS analyses).1
Packaging
5 g in glass bottle