1-(1H-Benzo[d]imidazol-2-yl)ethanone - ≥96% , CAS No.939-70-8

CAS: 939-70-8 Cat. No.: H195957 Molecular Weight: 160.17 EC Number: 873-886-7

GRADE & PURITY ≥96%

Synonyms

Q-101101 | SY081619 | 1-(1H-1,3-Benzimidazol-2-yl)-1-ethanone | 1-(1H-Benzoimidazol-2-yl)ethanone | 1-(1H-Benzoimidazol-2-yl)-ethanone | Ethanone, 1-(1H-benzimidazol-2-yl)- | AM807152 | I10097 | EU-0063375 | EC-000.1513 | EN300-13259 | 2-acetylbenzimidazo

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Q-101101 | SY081619 | 1-(1H-1, 3-Benzimidazol-2-yl)-1-ethanone | 1-(1H-Benzoimidazol-2-yl)ethanone | 1-(1H-Benzoimidazol-2-yl)-ethanone | Ethanone, 1-(1H-benzimidazol-2-yl)- | AM807152 | I10097 | EU-0063375 | EC-000.1513 | EN300-13259 | 2-acetylbenzimidazo

Specifications & Purity

≥96%

Storage

Room temperature

Shipped In

Normal

Purity

≥96%

Names and Identifiers

• Pubchem Sid: 488184521
• Canonical Smiles: CC(=O)C1=NC2=CC=CC=C2N1
• IUPAC Name: 1-(1H-benzimidazol-2-yl)ethanone
• InChIKey: UYFMRVDIXXOWLR-UHFFFAOYSA-N
• INCHI: 1S/C9H8N2O/c1-6(12)9-10-7-4-2-3-5-8(7)11-9/h2-5H,1H3,(H,10,11)
• Isomeric SMILES: CC(=O)C1=NC2=CC=CC=C2N1
• Molecular Weight: 160.17
• Reaxy-Rn: 743007
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=743007&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: Aryl alkyl ketones Benzenoids Imidazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Aryl ketone - Aryl alkyl ketone - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Ketone - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen 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: 160.170 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 160.064 Da
• Monoisotopic Mass: 160.064 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 193.000
• 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

References

1. Chenru Li, Kun Qian, Qinyao Liu, Qianyi Zhang, Chen Yao, Wei Song, Yihong Wang.  (2018)  Process design of high-concentration benzimidazole wastewater treatment based on the molecular structure of contaminants.  ENVIRONMENTAL TECHNOLOGY,      [PMID:28394201] [10.1080/09593330.2017.1317844]