5-Bromo-1H-imidazole-4-carbaldehyde - ≥95% , CAS No.50743-01-6

CAS: 50743-01-6 Cat. No.: B733668 Molecular Weight: 174.98 EC Number: 858-181-4 PubChem CID: 53434629

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=NC(=C(N1)Br)C=O
• IUPAC Name: 5-bromo-1H-imidazole-4-carbaldehyde
• InChIKey: WSKUPAMDYXOQRC-UHFFFAOYSA-N
• INCHI: 1S/C4H3BrN2O/c5-4-3(1-8)6-2-7-4/h1-2H,(H,6,7)
• Isomeric SMILES: C1=NC(=C(N1)Br)C=O
• PubChem CID: 53434629
• Molecular Weight: 174.98

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: Aryl-aldehydes Aryl bromides Vinylogous halides Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Imidazole-4-carbonyl group - Aryl-aldehyde - Aryl bromide - Aryl halide - Vinylogous halide - Heteroaromatic compound - Vinylogous amide - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Aldehyde - Organic oxide - Organopnictogen compound - Organic oxygen compound - 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

• Molecular Weight: 174.980 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 173.943 Da
• Monoisotopic Mass: 173.943 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 98.000
• 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