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

CAS: 1546-79-8 Cat. No.: T122809 Peso molecular: 164.09 Beilstein Registry Number: 608904 Número EC: 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

Descripción general

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

Sinónimos

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

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: 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
• Isómeros SMILES: C1=CN(C=N1)C(=O)C(F)(F)F
• WGK Alemania: 3
• PubChem CID: 73767
• Peso molecular: 164.09
• Beilstein: 608904

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Sensibilidad: Moisture sensitive&heat sensitive
• Índice de refracción: 1.4225-1.4245
• Punto de inflamación (°F): 111.2 °F
• Punto de inflamación (°C): 44°C
• Punto de ebullición (°C): 137-138°C
• Peso molecular: 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