Phenyl 4-chlorobenzoate

Base Information

• Chemical Name: Phenyl 4-chlorobenzoate
• CAS No.: 1871-38-1
• Molecular Formula: C13H9 Cl O2
• Molecular Weight: 232.666
• Hs Code.: 2916399090
• NSC Number: 92446
• DSSTox Substance ID: DTXSID80293812
• Nikkaji Number: J232.165C
• Wikidata: Q82032779
• Mol file: 1871-38-1.mol

Synonyms:Phenyl 4-chlorobenzoate;1871-38-1;Benzoic acid,4-chloro-, phenyl ester;Phenyl 4-chlorobenzoate #;NCIOpen2_006049;SCHEMBL197094;DTXSID80293812;4-Chlorobenzoic acid, phenyl ester;NSC92446;NSC-92446;AKOS002945314;Benzoic acid, 4-chloro-, phenyl ester;F73971;AE-641/01171018

Chemical Property of Phenyl 4-chlorobenzoate

Chemical Property:

• Vapor Pressure: 2.91E-05mmHg at 25°C
• Boiling Point: 356.5°Cat760mmHg
• Flash Point: 185.2°C
• PSA: 26.30000
• Density: 1.258g/cm³
• LogP: 3.55920
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 232.0291072
• Heavy Atom Count: 16
• Complexity: 228

Purity/Quality:

98%,99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)Cl

Technology Process of Phenyl 4-chlorobenzoate

There total 31 articles about Phenyl 4-chlorobenzoate 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%

4-chloro-benzoyl chloride (122-01-0) + phenol (108-95-2,27073-41-2) → phenyl 4-chlorobenzoate (1871-38-1)

Guidance literature:

With dmap; triethylamine; In toluene; at 50 ℃; for 16h; Inert atmosphere; Sealed tube;

DOI:10.1021/acs.orglett.6b02631

Reference yield: 97.1%

bromobenzene (108-86-1,52753-63-6) + para-chlorobenzoic acid (74-11-3) → phenyl 4-chlorobenzoate (1871-38-1)

Guidance literature:

With 1,4-diaza-bicyclo[2.2.2]octane; 1,1'-bis-(diphenylphosphino)ferrocene; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; 1-ethyl-3-methylimidazolium tetrafluoroborate; In N,N-dimethyl-formamide; at 20 - 90 ℃; for 10h; Reagent/catalyst;

Reference yield: 94.0%

para-chlorobenzoic acid (74-11-3) + phenol (108-95-2,27073-41-2) → phenyl 4-chlorobenzoate (1871-38-1)

Guidance literature:

With dmap; di-2-thienyl carbonate; In dichloromethane; at 20 ℃; for 14h;

DOI:10.1246/bcsj.78.1508

upstream raw materials:

4-chloro-benzoyl chloride

phenol

para-chlorobenzoic acid

4-chlorotrichloromethylbenzene

Downstream raw materials:

4-chloro-N-(thiazol-2-yl)benzamide

4-chlorobenzanilide

4-chloro-benzoic acid-(3-nitro-anilide)

3-(4-chloro-phenyl)-penta-1,4-diyn-3-ol

Refernces

• 1、 Chhajed, Santosh S.,Dasgupta, Debjani,Gupta, Pramodkumar P.,Panesar, Ramanpreet Kaur,Parab, Mala,Pathan, Saliha S.. "Functional analysis of repositioned anilide derivatives as anticancer compounds". . . Retrieved 2021/12/04.
• 2、 Zheng, Lei,Sun, Chen,Xu, Wenhao,Dushkin, Alexandr V.,Polyakov, Nikolay,Su, Weike,Yu, Jingbo. "Mechanically induced solvent-free esterification method at room temperature". . p. 5080 - 5085. Retrieved 2021/02/05.