1-(3-Chlorophenyl)-1H-imidazole

Base Information

• Chemical Name: 1-(3-Chlorophenyl)-1H-imidazole
• CAS No.: 51581-52-3
• Molecular Formula: C9H7ClN2
• Molecular Weight: 178.621
• Hs Code.: 2933290090
• European Community (EC) Number: 674-016-7
• NSC Number: 220073
• UNII: HPC0JIU29O
• DSSTox Substance ID: DTXSID30199537
• Nikkaji Number: J86.816G
• Wikidata: Q83072445
• ChEMBL ID: CHEMBL1650271
• Mol file: 51581-52-3.mol

Synonyms:1-(3-Chlorophenyl)imidazole;51581-52-3;1-(3-Chlorophenyl)-1H-imidazole;1-(m-Chlorophenyl)imidazole;Imidazole, 1-(m-chlorophenyl)-;1H-Imidazole, 1-(3-chlorophenyl)-;HPC0JIU29O;NSC 220073;BRN 0510023;CHEMBL1650271;NSC-220073;5-23-04-00268 (Beilstein Handbook Reference);NSC220073;UNII-HPC0JIU29O;SCHEMBL710352;WLN: T5N CNJ AR CG;1-(3-chloro-phenyl)imidazole;DTXSID30199537;BCA58152;BDBM50575448;BENZOICACID2-METHYLPENTYLESTER;MFCD00041207;1-(3-Chlorophenyl)-1H-imidazole #;AKOS006344451;FS-1537;1-(3-chlorophenyl)imidazole, AldrichCPR;LS-78308;CS-0363486;FT-0676414;A828664

Chemical Property of 1-(3-Chlorophenyl)-1H-imidazole

Chemical Property:

• Vapor Pressure: 0.000656mmHg at 25°C
• Refractive Index: 1.613
• Boiling Point: 318.9 °C at 760 mmHg
• Flash Point: 146.6 °C
• PSA: 17.82000
• Density: 1.23 g/cm³
• LogP: 2.52570
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 178.0297759
• Heavy Atom Count: 12
• Complexity: 152

Purity/Quality:

98%min ^*data from raw suppliers

1-(3-Chlorophenyl)imidazole ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38-41
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)Cl)N2C=CN=C2

Technology Process of 1-(3-Chlorophenyl)-1H-imidazole

There total 3 articles about 1-(3-Chlorophenyl)-1H-imidazole which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 98.0%

1H-imidazole (288-32-4) + 1-bromo-3-chlorobenzene (108-37-2) → 1-(3-chlorophenyl)-1H-imidazole (51581-52-3)

Guidance literature:

With copper(l) iodide; caesium carbonate; In N,N-dimethyl-formamide; at 120 ℃; for 48h; Inert atmosphere;

DOI:10.1016/j.bmc.2018.08.018

Reference yield: 75.0%

1H-imidazole (288-32-4) + 3-iodochlorobenzene (625-99-0) → 1-(3-chlorophenyl)-1H-imidazole (51581-52-3)

Guidance literature:

With (2-furyl)methyl alcohol; potassium phosphate; copper(l) iodide; In water; at 150 ℃; for 12h; Sealed tube; Green chemistry;

DOI:10.1039/c8gc00287h

Reference yield:

→ 1-(3-chlorophenyl)-1H-imidazole (51581-52-3)

Guidance literature:

Mercapto-imidazol (6c) + HNO3.;

DOI:10.1021/jm00247a005

upstream raw materials:

1H-imidazole

3-iodochlorobenzene

1-bromo-3-chlorobenzene

Downstream raw materials:

1-(3-chlorophenyl)-1H-imidazole-2-carbaldehyde

(3-imidazol-1-yl-phenyl)acetic acid ethyl ester

Refernces

• 1、 Patanapongpibul, Manee,Zhang, Changde,Chen, Guanglin,Guo, Shanchun,Zhang, Qiang,Zheng, Shilong,Wang, Guangdi,Chen, Qiao-Hong. "Optimization of diarylpentadienones as chemotherapeutics for prostate cancer". . p. 4751 - 4760. Retrieved 2018/08/21.
• 2、 Abele,Abele. "KOH/adogen 464/proline system for highly effective Cu-catalyzed "on-water" N-H arylation of heteroaromatic compounds". . p. 1384 - 1386. Retrieved 2014/01/17.