4-Chloro-m-cresyl benzoate

Base Information

• Chemical Name: 4-Chloro-m-cresyl benzoate
• CAS No.: 84196-13-4
• Molecular Formula: C14H11 Cl O2
• Molecular Weight: 246.693
• European Community (EC) Number: 282-422-7
• DSSTox Substance ID: DTXSID201004455
• Nikkaji Number: J297.549A
• Wikidata: Q82999493
• Mol file: 84196-13-4.mol

Synonyms:4-Chloro-m-cresyl benzoate;84196-13-4;EINECS 282-422-7;SCHEMBL17355740;4-CHLORO-M-TOLYL BENZOATE;4-CHLORO-M-TOLYL-BENZOATE;DTXSID201004455;AKOS003042950;4-CHLORO-3-METHYLPHENYL BENZOATE;Benzoic acid 3-methyl-4-chlorophenyl ester

Chemical Property of 4-Chloro-m-cresyl benzoate

Chemical Property:

• Vapor Pressure: 7.68E-05mmHg at 25°C
• Boiling Point: 342.1°C at 760 mmHg
• Flash Point: 171.5°C
• PSA: 26.30000
• Density: 1.226g/cm³
• LogP: 3.86760
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 246.0447573
• Heavy Atom Count: 17
• Complexity: 261

Purity/Quality:

99% ^*data from raw suppliers

4-CHLORO-META-TOLYL BENZOATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=CC(=C1)OC(=O)C2=CC=CC=C2)Cl

Technology Process of 4-Chloro-m-cresyl benzoate

There total 4 articles about 4-Chloro-m-cresyl benzoate 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:

4-Chloro-3-methylphenol (59-50-7) + benzoyl chloride (98-88-4) → 4-chloro-3-methylphenyl benzoate (84196-13-4)

Guidance literature:

With sodium hydroxide; In water; for 0.333333h;

DOI:10.1016/j.poly.2011.09.019

Reference yield:

benzaldehyde (100-52-7) → 4-chloro-3-methylphenyl benzoate (84196-13-4)

Guidance literature:

Multi-step reaction with 2 steps

1: trichloroisocyanuric acid / dichloromethane / 120 h / 20 °C / Inert atmosphere

2: triethylamine; dmap / dichloromethane / 1 h / 0 - 20 °C / Inert atmosphere

With dmap; trichloroisocyanuric acid; triethylamine; In dichloromethane;

DOI:10.1021/acs.orglett.5b01579

Reference yield:

benzoyl chloride (98-88-4) → 4-chloro-3-methylphenyl benzoate (84196-13-4)

Guidance literature:

With aqueous solution;

upstream raw materials:

3-methylphenyl benzoate

benzoyl chloride

4-Chloro-3-methylphenol

benzaldehyde

Downstream raw materials:

4-Chloro-3-methylphenol

Potassium benzoate

5-chloro-4-methyl-2-hydroxy benzophenone

Refernces

• 1、 Raja, Nandhagopal,Ramesh, Rengan,Liu, Yu. "Paramagnetic ruthenium(III) complexes bearing O,O chelating ligands: Synthesis, spectra, molecular structure and electron transfer properties". experimental part. p. 196 - 201. Retrieved 2012/03/11.