Methyl 3-Chloro-4-methylbenzoate

Base Information

• Chemical Name: Methyl 3-Chloro-4-methylbenzoate
• CAS No.: 56525-63-4
• Molecular Formula: C9H9ClO2
• Molecular Weight: 184.622
• Hs Code.: 29163990
• European Community (EC) Number: 639-391-3
• DSSTox Substance ID: DTXSID70384243
• Wikidata: Q72489288
• Mol file: 56525-63-4.mol

Synonyms:Methyl 3-Chloro-4-methylbenzoate;56525-63-4;Benzoic acid, 3-chloro-4-methyl-, methyl ester;MFCD00205141;Methyl-3-chloro-4-methylbenzoate;Methyl 3-Chloro-p-toluate;3-Chloro-4-methylbenzoic Acid Methyl Ester;SCHEMBL821888;methyl-3-chloro-4-metylbenzoate;DTXSID70384243;Methyl 4-methyl-3-chlorobenzoate;KTFQDZCNPGFKAH-UHFFFAOYSA-N;BCP24533;CK2204;3-Chloro-p-toluic Acid Methyl Ester;AKOS009158184;AC-5778;CS-W016985;FS-2596;3-Chloro-4-methylbenzoic acidmethylester;SY003376;A8101;FT-0628547;M2136;EN300-7386336

Chemical Property of Methyl 3-Chloro-4-methylbenzoate

Chemical Property:

• Vapor Pressure: 0.0174mmHg at 25°C
• Melting Point: 28-29 °C
• Refractive Index: 1.525
• Boiling Point: 254.3 °C at 760 mmHg
• Flash Point: 119 °C
• PSA: 26.30000
• Density: 1.186 cm³
• LogP: 2.43500
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 184.0291072
• Heavy Atom Count: 12
• Complexity: 170

Purity/Quality:

99% ^*data from raw suppliers

Methyl 3-Chloro-4-methylbenzoate ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Methyl 3-Chloro-4-methylbenzoate

There total 9 articles about Methyl 3-Chloro-4-methylbenzoate 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%

methanol (67-56-1) + 3-chloro-4-methylbenzoic acid (5162-82-3) → methyl 3-chloro-4-methyl-benzoate (56525-63-4)

Guidance literature:

With sulfuric acid; at 60 ℃; for 48h;

Reference yield:

4-methyl-benzoic acid methyl ester (99-75-2) → p-methyloxycarbonylbenzyl chloride (34040-64-7) + methyl 3-chloro-4-methyl-benzoate (56525-63-4)

Guidance literature:

With ammonium cerium(IV) nitrate; lithium chloride; In water; trifluoroacetic acid; for 144h; Yield given. Yields of byproduct given; Ambient temperature;

Reference yield:

methanol (67-56-1) + carbon monoxide (201230-82-2) + 2,4-dichlorotoluene (95-73-8) → dimethyl 4-methylbenzene-1,3-dicarboxylate (23038-61-1) + methyl 3-chloro-4-methyl-benzoate (56525-63-4) + methyl 2-methyl-5-chlorobenzoate (99585-13-4)

Guidance literature:

methanol; carbon monoxide; 2,4-dichlorotoluene; With potassium carbonate; at 20 ℃; for 0.333333h;

With dicobalt octacarbonyl; for 0.0833333h; regioselective reaction; Further stages;

DOI:10.3390/molecules19055876

upstream raw materials:

4-methyl-benzoic acid methyl ester

methanol

carbon monoxide

3-chloro-4-methylphenol

Downstream raw materials:

2-(3-chloro-4-methyl-phenyl)-propan-2-ol

methyl 3-chloro-4-formyl-benzoate

3-chloro-5-iodo-4-methylbenzoic acid methyl ester

4-azidomethyl-3-chlorobenzoic acid methyl ester

Refernces

• 1、 -. "3-PHOSPHOGLYCERATE DEHYDROGENASE INHIBITORS AND USES THEREOF". Paragraph 00525-00527. . Retrieved 2017/10/06.
• 2、 -. "CHROMONE INHIBITORS OF S-NITROSOGLUTATHIONE REDUCTASE". Page/Page column 42. . Retrieved 2011/09/15.