4-Bromo-1H-benzo[d]imidazol-2(3H)-one - ≥96% , CAS No.40644-16-4

CAS: 40644-16-4 Cat. No.: B589040 Molecular Weight: 213.03 EC Number: 823-936-9

GRADE & PURITY ≥96%

Synonyms

AMY1923 | 4-Bromo-1H-benzo[d]imidazol-2(3H)-one | AT12815 | EN300-170338 | MFCD17267704 | 2h-benzimidazol-2-one,4-bromo-1,3-dihydro- | 4-BROMO-1,3-DIHYDRO-2H-BENZO[D]IMIDAZOL-2-ONE | 4-Bromo-2-hydroxy-1H-benzimidazole | AKOS024015681 | 4-Bromo-1,3-dihydro

Storage

Protected from light,Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

AMY1923 | 4-Bromo-1H-benzo[d]imidazol-2(3H)-one | AT12815 | EN300-170338 | MFCD17267704 | 2h-benzimidazol-2-one, 4-bromo-1, 3-dihydro- | 4-BROMO-1, 3-DIHYDRO-2H-BENZO[D]IMIDAZOL-2-ONE | 4-Bromo-2-hydroxy-1H-benzimidazole | AKOS024015681 | 4-Bromo-1, 3-dihydro

Specifications & Purity

≥96%

Storage

Protected from light, Room temperature, Desiccated

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C(=C1)Br)NC(=O)N2
• IUPAC Name: 4-bromo-1,3-dihydrobenzimidazol-2-one
• InChIKey: MRCJIYLGWGVZJQ-UHFFFAOYSA-N
• INCHI: 1S/C7H5BrN2O/c8-4-2-1-3-5-6(4)10-7(11)9-5/h1-3H,(H2,9,10,11)
• Isomeric SMILES: C1=CC2=C(C(=C1)Br)NC(=O)N2
• Molecular Weight: 213.03
• Reaxy-Rn: 19636760
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=19636760&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 Ureas Azacyclic 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 - Urea - Azacycle - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen 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: 213.030 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 211.959 Da
• Monoisotopic Mass: 211.959 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 185.000
• 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