4-(1H-1,3-benzodiazol-1-yl)benzoic acid

Base Information

• Chemical Name: 4-(1H-1,3-benzodiazol-1-yl)benzoic acid
• CAS No.: 220495-52-3
• Molecular Formula: C14H10N2O2
• Molecular Weight: 238.246
• ChEMBL ID: CHEMBL345546
• DSSTox Substance ID: DTXSID701288846
• Nikkaji Number: J2.902.132E
• Mol file: 220495-52-3.mol

Synonyms:4-(1H-1,3-benzodiazol-1-yl)benzoic acid;220495-52-3;4-(1H-benzimidazol-1-yl)benzoic acid;4-(benzimidazol-1-yl)benzoic acid;4-(1h-Benzo[d]imidazol-1-yl)benzoic acid;1-Phenylbenzimidazole deriv. 42;BDBM3825;CHEMBL345546;SCHEMBL1816262;LVTAQCOHWAZNAV-UHFFFAOYSA-N;DTXSID701288846;HMS1749E10;AKOS000260665;CCG-291145;Benzoic acid, 4-(1H-benzimidazol-1-yl)-;CS-0345316;EN300-13040;SR-01000068157;SR-01000068157-1;Z89271000

Chemical Property of 4-(1H-1,3-benzodiazol-1-yl)benzoic acid

Chemical Property:

• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 238.074227566
• Heavy Atom Count: 18
• Complexity: 313

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)N=CN2C3=CC=C(C=C3)C(=O)O

Technology Process of 4-(1H-1,3-benzodiazol-1-yl)benzoic acid

There total 5 articles about 4-(1H-1,3-benzodiazol-1-yl)benzoic acid 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: 96.0%

methyl 4-(1H-benzo[d]imidazol-1-yl)benzoate (220495-53-4) → 4-(benzimidazole-1-yl)benzoic acid (220495-52-3)

Guidance literature:

methyl 4-(1H-benzo[d]imidazol-1-yl)benzoate; With sodium hydroxide; In tetrahydrofuran; methanol; water; at 20 ℃; for 12h;

With hydrogenchloride; In water; at 0 ℃; pH=6;

Reference yield:

benzoimidazole (51-17-2,79351-71-6) + 4-methoxycarbonylphenyl bromide (619-42-1) → 4-(benzimidazole-1-yl)benzoic acid (220495-52-3)

Guidance literature:

With potassium carbonate; copper(l) iodide; In 1-methyl-pyrrolidin-2-one; at 200 ℃; for 2h; CEM microwave;

Reference yield:

4-(1H-benzo[d]imidazol-1-yl)benzaldehyde (90514-72-0) → 4-(benzimidazole-1-yl)benzoic acid (220495-52-3)

Guidance literature:

4-(1H-benzo[d]imidazol-1-yl)benzaldehyde; With silver nitrate; sodium hydroxide; In water; at 60 ℃; for 24h;

With hydrogenchloride; In water; pH=Ca. 2;

DOI:10.1021/acs.inorgchem.5b02324

upstream raw materials:

benzoimidazole

4-methoxycarbonylphenyl bromide

methyl 4-(1H-benzo[d]imidazol-1-yl)benzoate

4-fluorobenzoic acid ethyl ester

Downstream raw materials:

(3R)-1-[4-(1H-benzimidazol-1-yl)benzoyl]pyrrolidin-3-ol

1'-[4-(1H-benzimidazol-1-yl)benzoyl]-1,3'-bipyrrolidine hydrochloride