2-Chloro-1-(4-fluorobenzyl)benzimidazole - 10mM in DMSO , CAS No.84946-20-3

CAS: 84946-20-3 Cat. No.: C426241 Molecular Weight: 260.69 EC Number: 284-624-0

GRADE & PURITY 10mM in DMSO

Synonyms

C2850 | SCHEMBL3718063 | 2-Chloro-1-(4-fluoro-benzyl)-1H-benzoimidazole | 2-Chloro-1-(4-fluorobenzyl)-1H-benzoimidazole | 1-4-Fluorobenzyl-2-chlorobenzimidazol | 2-chloro-1-(4-fluorophenylmethyl)-1H-benzimidazole | Q27261455 | AKOS005063662 | AM10316 | DT

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

C2850 | SCHEMBL3718063 | 2-Chloro-1-(4-fluoro-benzyl)-1H-benzoimidazole | 2-Chloro-1-(4-fluorobenzyl)-1H-benzoimidazole | 1-4-Fluorobenzyl-2-chlorobenzimidazol | 2-chloro-1-(4-fluorophenylmethyl)-1H-benzimidazole | Q27261455 | AKOS005063662 | AM10316 | DT

Specifications & Purity

10mM in DMSO

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

This product requires cold chain shipping. Ground and other economy services are not available.

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)N=C(N2CC3=CC=C(C=C3)F)Cl
• IUPAC Name: 2-chloro-1-[(4-fluorophenyl)methyl]benzimidazole
• InChIKey: PGXALMVNIRPELS-UHFFFAOYSA-N
• INCHI: 1S/C14H10ClFN2/c15-14-17-12-3-1-2-4-13(12)18(14)9-10-5-7-11(16)8-6-10/h1-8H,9H2
• Isomeric SMILES: C1=CC=C2C(=C1)N=C(N2CC3=CC=C(C=C3)F)Cl
• WGK Germany: 3
• Molecular Weight: 260.69
• Reaxy-Rn: 7534878
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7534878&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: Fluorobenzenes N-substituted imidazoles Aryl fluorides Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzimidazole - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Azacycle - Hydrocarbon derivative - Organic nitrogen compound - Organohalogen compound - Organochloride - Organofluoride - 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

• Melt Point(°C): 83 °C
• Molecular Weight: 260.690 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 260.052 Da
• Monoisotopic Mass: 260.052 Da
• Topological Polar Surface Area: 17.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 281.000
• 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