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1-(3-chlorophenyl)imidazole - Reagent Grade, high purity , CAS No.51581-52-3
Basic Description
Synonyms
FS-1537 | BRN 0510023 | SCHEMBL710352 | 1H-Imidazole, 1-(3-chlorophenyl)- | 1-(3-Chlorophenyl)-1H-imidazole | 5-23-04-00268 (Beilstein Handbook Reference) | BDBM50575448 | Imidazole, 1-(m-chlorophenyl)- | MFCD00041207 | NSC 220073 | NSC220073 | NSC-220073
Specifications & Purity
Reagent grade
Grade
Reagent Grade
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organoheterocyclic compounds
Class
Azoles
Subclass
Imidazoles
Intermediate Tree Nodes
Substituted imidazoles
Direct Parent
Phenylimidazoles
Alternative Parents
Chlorobenzenes N-substituted imidazoles Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
Molecular Framework
Aromatic heteromonocyclic compounds
Substituents
1-phenylimidazole - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - N-substituted imidazole - Heteroaromatic compound - Azacycle - Organochloride - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Organohalogen compound - Aromatic heteromonocyclic compound
Description
This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
1-(3-chlorophenyl)imidazole
INCHI
InChI=1S/C9H7ClN2/c10-8-2-1-3-9(6-8)12-5-4-11-7-12/h1-7H
InChIKey
LEKTXVRARNYCNV-UHFFFAOYSA-N
Smiles
C1=CC(=CC(=C1)Cl)N2C=CN=C2
Isomeric SMILES
C1=CC(=CC(=C1)Cl)N2C=CN=C2
Molecular Weight
178.62
Reaxy-Rn
510023
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=510023&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Boil Point(°C)
145/1mm
Molecular Weight
178.620 g/mol
XLogP3
2.300
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
1
Exact Mass
178.03 Da
Monoisotopic Mass
178.03 Da
Topological Polar Surface Area
17.800 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
151.000
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
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