1,3-Dihydro-5-(trifluoromethoxy)-2H-benzimidazol-2-one - ≥98% , CAS No.877681-12-4

CAS: 877681-12-4 Cat. No.: D1366821 PubChem CID: 11557584

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC2=C(C=C1OC(F)(F)F)NC(=O)N2
• IUPAC Name: 5-(trifluoromethoxy)-1,3-dihydrobenzimidazol-2-one
• InChIKey: MTWMCTUKHLUSMN-UHFFFAOYSA-N
• INCHI: 1S/C8H5F3N2O2/c9-8(10,11)15-4-1-2-5-6(3-4)13-7(14)12-5/h1-3H,(H2,12,13,14)
• Isomeric SMILES: C1=CC2=C(C=C1OC(F)(F)F)NC(=O)N2
• Alternate CAS: 877681-12-4
• PubChem CID: 11557584

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: Phenol ethers Imidazoles Heteroaromatic compounds Ureas Trihalomethanes Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Phenol ether - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Urea - Trihalomethane - Azacycle - Organic oxide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Organic nitrogen compound - Alkyl fluoride - Hydrocarbon derivative - Halomethane - 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: 218.130 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 218.03 Da
• Monoisotopic Mass: 218.03 Da
• Topological Polar Surface Area: 50.400 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 269.000
• 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