5,6-Dichloro-1-ethyl-2-methylbenzimidazole - ≥98%(HPLC) , CAS No.3237-62-5

CAS: 3237-62-5 Cat. No.: D155562 Molecular Weight: 229.1 EC Number: 221-797-3

GRADE & PURITY ≥98%(HPLC)

Synonyms

5,6-Dichloro-1-ethyl-2-methylbenzimidazole | 5,6-dichloro-1-ethyl-2-methyl-benzimidazole | 5,6-dichloro-1-ethyl-2-methylbenzoimidazole | D2556 | 4JP6U95GAG | Isophthalic acid, 5-amino-, dimethyl ester | IVVLMQPTQOLYDX-UHFFFAOYSA-N | 5,6-dichloro-1-ethyl-2

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

5, 6-Dichloro-1-ethyl-2-methylbenzimidazole | 5, 6-dichloro-1-ethyl-2-methyl-benzimidazole | 5, 6-dichloro-1-ethyl-2-methylbenzoimidazole | D2556 | 4JP6U95GAG | Isophthalic acid, 5-amino-, dimethyl ester | IVVLMQPTQOLYDX-UHFFFAOYSA-N | 5, 6-dichloro-1-ethyl-2

Specifications & Purity

≥98%(HPLC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488185318
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185318
• Canonical Smiles: CCN1C(=NC2=CC(=C(C=C21)Cl)Cl)C
• IUPAC Name: 5,6-dichloro-1-ethyl-2-methylbenzimidazole
• InChIKey: IVVLMQPTQOLYDX-UHFFFAOYSA-N
• INCHI: 1S/C10H10Cl2N2/c1-3-14-6(2)13-9-4-7(11)8(12)5-10(9)14/h4-5H,3H2,1-2H3
• Isomeric SMILES: CCN1C(=NC2=CC(=C(C=C21)Cl)Cl)C
• Molecular Weight: 229.1
• Reaxy-Rn: 168350
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=168350&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: N-substituted imidazoles Benzenoids Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Aryl chloride - Aryl halide - N-substituted imidazole - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Azacycle - Organohalogen compound - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organochloride - Organonitrogen 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: Soluble in Methanol
• Boil Point(°C): 195 °C/4 mmHg
• Melt Point(°C): 110 °C
• Molecular Weight: 229.100 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 228.022 Da
• Monoisotopic Mass: 228.022 Da
• Topological Polar Surface Area: 17.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 212.000
• 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