2,2,2-trifluoro-1-(1H-imidazol-1-yl)ethan-1-one

• ChemBase ID: 9024
• Molecular Formular: C5H3F3N2O
• Molecular Mass: 164.0853296
• Monoisotopic Mass: 164.01974739
• SMILES: C(C(=O)n1ccnc1)(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)n1cncc1
• InChI: InChI=1S/C5H3F3N2O/c6-5(7,8)4(11)10-2-1-9-3-10/h1-3H
• InChIKey: SINBGNJPYWNUQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(1H-imidazol-1-yl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-(imidazol-1-yl)ethanone
• Synonyms: 1-(Trifluoroacetyl)imidazole; 1-(Trifluoroacetyl)-1H-imidazole 98%; 1-(Trifluoroacetyl)imidazole; 1-(trifluoroacetyl)-1h-imidazole; 1-三氟乙酰咪唑; N-三氟乙酰咪唑

Database IDs

• CAS Number: 1546-79-8
• EC Number: 216-282-5
• MDL Number: MFCD00014501
• Beilstein Number: 608904
• PubChem SID: 24861374; 24864630; 160972331
• PubChem CID: 73767

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.30624735
• LogD (pH = 7.4): 0.30690515
• Log P: 0.30691355
• Molar Refractivity: 29.2933 cm^3
• Polarizability: 10.656482 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 137 °C(lit.); 137-138°C; 45-46 °C/14 mmHg(lit.); 45-46°C/14mm; 45-46°C/14mm
• Flash Point: 111.2 °F; 44 °C; 45°C; 45°C(113°F)
• Density: 1.441; 1.442; 1.442 g/mL at 25 °C(lit.)
• Refractive Index: 1.424; 1.4240; n20/D 1.424(lit.)

Safety Information

• Storage Warning: Flammable/Irritant/Moisture Sensitive/Store under Argon/Keep Cold; Moisture Sensitive; MOISTURE SENSITIVE, HYGROSCOPIC, KEEP COLD
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38
• Safety Statements: 26-36/37; 26-37
• TSCA Listed: true; 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-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
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%; 98+%
• Grade: for GC derivatization
• Empirical Formula (Hill Notation): C5H3F3N2O

DETAILS

Apollo Scientific Ltd - PC7240

Derivatising agent. Useful for trifluoroacetylation ofalcohols and amines for electron-capture GC analysis

Sigma Aldrich - 346128

Packaging
1, 10 g in ampule

Sigma Aldrich - 394920

Packaging
10×1, 5 mL in ampule

REFERENCES

• Reagent for the preparation of volatile trifluoroacetyl derivatives of amines, alcohols, etc., for GC: J. Chromat., 60, 134 (1971); 69, 157 (1972); 97, 19, 175 (1974). See also N-Acetylimidazole, L00137. For monographs on GC reagents, see: D. R. Knapp, Handbook of Analytical Derivatisation Reactions, Wiley, N.Y. (1979); Handbook of Derivatives for Chromatography, 2nd ed., K. Blau and J. M. Halket, Eds., Wiley, Chichester (1993).