1-(2-Bromoethyl)-1H-imidazole hydrobromide - ≥97% , CAS No.94614-84-3

CAS: 94614-84-3 Cat. No.: B1342759 Molecular Weight: 255.94 EC Number: 172-409-3 PubChem CID: 50998516

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CN(C=N1)CCBr.Br
• IUPAC Name: 1-(2-bromoethyl)imidazole;hydrobromide
• InChIKey: MZNYYFODRQQSJI-UHFFFAOYSA-N
• INCHI: 1S/C5H7BrN2.BrH/c6-1-3-8-4-2-7-5-8;/h2,4-5H,1,3H2;1H
• Isomeric SMILES: C1=CN(C=N1)CCBr.Br
• PubChem CID: 50998516
• Molecular Weight: 255.94

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 N-substituted imidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: N-substituted imidazoles
• Alternative Parents: Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organobromides Organic bromide salts Hydrocarbon derivatives Hydrobromides Alkyl bromides Organic anions
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-substituted imidazole - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic bromide salt - Hydrobromide - Organonitrogen compound - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - Organic anion - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1.
• 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: 255.940 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 255.903 Da
• Monoisotopic Mass: 253.905 Da
• Topological Polar Surface Area: 17.800 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 67.400
• 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: 2

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