1-(Trifluoroacetyl)imidazole - ≥98% , CAS No.1546-79-8

CAS: 1546-79-8 Cat. No.: T122809 Molecular Weight: 164.09 Beilstein Registry Number: 608904 EC Number: 216-282-5 PubChem CID: 73767

GRADE & PURITY ≥98%

Synonyms

n-(trifluoroacetyl)imidazole | 5-chloro-2-hydroxy-benzaldehyde | AKOS006223451 | SCHEMBL156615 | EINECS 216-282-5 | NSC 151965 | AC-22741 | PS-6800 | T0670 | Pyrocatechol, diacetate | N-Trifluoroacetylimidazole | FT-0633652 | NSC151965 | NSC-151965 | MFCD

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Overview

1-(Trifluoroacetyl)imidazole may be employed as derivatization reagent for the detection of mustard gas degradation products, thiodiglycol and thiodiglycol sulfoxide using gas chromatography-tandem mass spectrometry. It may be used as reagent for the trifluoroacetylation of amines. It was used for derivatization of ethanolamine phospholipid-alkenal Michael adducts for GC-MS analysis. It was used in the determination of quinolinic acid, a kynurenine metabolite, by GC/MS.

Specifications

Synonyms

n-(trifluoroacetyl)imidazole | 5-chloro-2-hydroxy-benzaldehyde | AKOS006223451 | SCHEMBL156615 | EINECS 216-282-5 | NSC 151965 | AC-22741 | PS-6800 | T0670 | Pyrocatechol, diacetate | N-Trifluoroacetylimidazole | FT-0633652 | NSC151965 | NSC-151965 | MFCD

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CN(C=N1)C(=O)C(F)(F)F
• IUPAC Name: 2,2,2-trifluoro-1-imidazol-1-ylethanone
• InChIKey: SINBGNJPYWNUQI-UHFFFAOYSA-N
• INCHI: 1S/C5H3F3N2O/c6-5(7,8)4(11)10-2-1-9-3-10/h1-3H
• Isomeric SMILES: C1=CN(C=N1)C(=O)C(F)(F)F
• WGK Germany: 3
• PubChem CID: 73767
• Molecular Weight: 164.09
• Beilstein: 608904

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Carbonylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Carbonylimidazoles
• Alternative Parents: N-acylimidazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-acylimidazole - Imidazole-1-carbonyl group - N-substituted imidazole - Heteroaromatic compound - Azacycle - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as carbonylimidazoles. These are substituted imidazoles in which the imidazole ring bears a carbonyl group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Moisture sensitive&heat sensitive
• Refractive Index: 1.4225-1.4245
• Flash Point(°F): 111.2 °F
• Flash Point(°C): 44°C
• Boil Point(°C): 137-138°C
• Molecular Weight: 164.090 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 164.02 Da
• Monoisotopic Mass: 164.02 Da
• Topological Polar Surface Area: 34.900 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 168.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1