Benzimidazole-5,6-dicarboxylic acid - ≥97% , CAS No.10351-75-4

CAS: 10351-75-4 Cat. No.: H302117 Molecular Weight: 206.16 EC Number: 680-911-3

GRADE & PURITY ≥97%

Synonyms

DTXSID20427518 | 1H-Benzo[d]imidazole-5,6-dicarboxylicacid | AC-17953 | AMY25920 | FT-0622676 | PIPQOFRJDBZPFR-UHFFFAOYSA-N | SCHEMBL1389377 | 1H-benzimidazole-5,6-dicarboxylic acid | 1H-Benzo[d]imidazole-5,6-dicarboxylic acid | MFCD03093058 | benzo[d]imi

Storage

Room temperature,Desiccated

Shipped In

Normal

Overview

application：

Benzimidazole-5,6-dicarboxylic acid is a important organic intermediate. It is used in agrochemical, pharmaceutical and dyestuff field.

Specifications

Synonyms

DTXSID20427518 | 1H-Benzo[d]imidazole-5, 6-dicarboxylicacid | AC-17953 | AMY25920 | FT-0622676 | PIPQOFRJDBZPFR-UHFFFAOYSA-N | SCHEMBL1389377 | 1H-benzimidazole-5, 6-dicarboxylic acid | 1H-Benzo[d]imidazole-5, 6-dicarboxylic acid | MFCD03093058 | benzo[d]imi

Specifications & Purity

≥97%

Storage

Room temperature, Desiccated

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488196178
• Canonical Smiles: C1=C(C(=CC2=C1NC=N2)C(=O)O)C(=O)O
• IUPAC Name: 1H-benzimidazole-5,6-dicarboxylic acid
• InChIKey: PIPQOFRJDBZPFR-UHFFFAOYSA-N
• INCHI: 1S/C9H6N2O4/c12-8(13)4-1-6-7(11-3-10-6)2-5(4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)
• Isomeric SMILES: C1=C(C(=CC2=C1NC=N2)C(=O)O)C(=O)O
• Molecular Weight: 206.16
• Reaxy-Rn: 528170
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=528170&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 Imidazoles Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Benzenoid - Heteroaromatic compound - Imidazole - Azole - Azacycle - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - 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: Insoluble in water.
• Melt Point(°C): 295°C(dec.)
• Molecular Weight: 206.150 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 206.033 Da
• Monoisotopic Mass: 206.033 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 294.000
• 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