5,6-Dichlorobenzimidazole Hydrochloride - ≥98% , CAS No.1087737-96-9

CAS: 1087737-96-9 Cat. No.: D155561 Molecular Weight: 223.48 EC Number: 806-944-7

GRADE & PURITY ≥98%

Synonyms

1087737-96-9 | AKOS026671290 | 5,6-dichloro-1H-benzimidazole;hydrochloride | 5,6-DICHLORO-1H-1,3-BENZODIAZOLE HYDROCHLORIDE | 5,6-Dichlorobenzimidazole Hydrochloride | 5,6-Dichloro-1H-benzimidazole hydrochloride (1:1), AldrichCPR | MFCD16810292 | DS-10056

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1087737-96-9 | AKOS026671290 | 5, 6-dichloro-1H-benzimidazole;hydrochloride | 5, 6-DICHLORO-1H-1, 3-BENZODIAZOLE HYDROCHLORIDE | 5, 6-Dichlorobenzimidazole Hydrochloride | 5, 6-Dichloro-1H-benzimidazole hydrochloride (1:1), AldrichCPR | MFCD16810292 | DS-10056

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488200607
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488200607
• Canonical Smiles: C1=C2C(=CC(=C1Cl)Cl)N=CN2.Cl
• IUPAC Name: 5,6-dichloro-1H-benzimidazole;hydrochloride
• InChIKey: CKILENXYURTTFP-UHFFFAOYSA-N
• INCHI: 1S/C7H4Cl2N2.ClH/c8-4-1-6-7(2-5(4)9)11-3-10-6;/h1-3H,(H,10,11);1H
• Isomeric SMILES: C1=C2C(=CC(=C1Cl)Cl)N=CN2.Cl
• Molecular Weight: 223.48
• Reaxy-Rn: 56102008
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=56102008&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 chlorides Imidazoles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Benzenoid - Aryl halide - Aryl chloride - Heteroaromatic compound - Imidazole - Azole - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Hydrochloride - Organonitrogen compound - Organochloride - Organohalogen 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

• Solubility: Slightly soluble in Methanol
• Molecular Weight: 223.500 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 221.952 Da
• Monoisotopic Mass: 221.952 Da
• Topological Polar Surface Area: 28.700 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 153.000
• 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: 2

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