6-Bromo-1h-benzoimidazole-4-carboxylic acid - ≥95% , CAS No.255064-08-5

CAS: 255064-08-5 Cat. No.: B183188 Molecular Weight: 241.04 EC Number: 827-358-8

GRADE & PURITY ≥95%

Synonyms

SCHEMBL2424869 | 1H-Benzimidazole-4-carboxylic acid, 6-bromo- | 6-bromo-1H-benzimidazole-4-carboxylic acid | 6-bromo-1H-1,3-benzodiazole-4-carboxylic acid | 6-BROMO-1H-BENZO[D]IMIDAZOLE-4-CARBOXYLIC ACID | UPXJWWRKIMKJCY-UHFFFAOYSA-N | DTXSID90363959 | 5-

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

SCHEMBL2424869 | 1H-Benzimidazole-4-carboxylic acid, 6-bromo- | 6-bromo-1H-benzimidazole-4-carboxylic acid | 6-bromo-1H-1, 3-benzodiazole-4-carboxylic acid | 6-BROMO-1H-BENZO[D]IMIDAZOLE-4-CARBOXYLIC ACID | UPXJWWRKIMKJCY-UHFFFAOYSA-N | DTXSID90363959 | 5-

Specifications & Purity

≥95%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=C(C=C2C(=C1C(=O)O)N=CN2)Br
• IUPAC Name: 6-bromo-1H-benzimidazole-4-carboxylic acid
• InChIKey: UPXJWWRKIMKJCY-UHFFFAOYSA-N
• INCHI: 1S/C8H5BrN2O2/c9-4-1-5(8(12)13)7-6(2-4)10-3-11-7/h1-3H,(H,10,11)(H,12,13)
• Isomeric SMILES: C1=C(C=C2C(=C1C(=O)O)N=CN2)Br
• Molecular Weight: 241.04
• Reaxy-Rn: 8766061
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8766061&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzimidazoles
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzimidazoles
• Alternative Parents: Benzenoids Aryl bromides Imidazoles Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Aryl bromide - Aryl halide - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Azacycle - Organohalogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organobromide - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).
• 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: 241.040 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 239.953 Da
• Monoisotopic Mass: 239.953 Da
• Topological Polar Surface Area: 66.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 224.000
• 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