Methyl 3-chlorobenzoate

Base Information

• Chemical Name: Methyl 3-chlorobenzoate
• CAS No.: 2905-65-9
• Molecular Formula: C8H7ClO2
• Molecular Weight: 170.595
• Hs Code.: 29163990
• European Community (EC) Number: 220-814-1
• UNII: 9M3K1L0149
• DSSTox Substance ID: DTXSID6027507
• Nikkaji Number: J47.051A
• Wikidata: Q27272727
• ChEMBL ID: CHEMBL3183666
• Mol file: 2905-65-9.mol

Synonyms:METHYL 3-CHLOROBENZOATE;2905-65-9;Methyl m-chlorobenzoate;Benzoic acid, 3-chloro-, methyl ester;m-Chlorobenzoic acid methyl ester;METHYL-3-CHLOROBENZOATE;Benzoic acid, m-chloro-, methyl ester;3-Chloro-benzoic acid methyl ester;HSDB 5465;EINECS 220-814-1;3-CHLOROBENZOIC ACID METHYL ESTER;DTXSID6027507;UNII-9M3K1L0149;MFCD00000592;9M3K1L0149;Methyl-m-chlorobenzoate;3-Chlorobenzoic acid methyl;3-Cl-C6H4-COOCH3;SCHEMBL642345;DTXCID507507;Methyl 3-chlorobenzoate, 98%;CHEMBL3183666;CS-B1792;Tox21_201012;AKOS008908780;AB00128;GS-3376;NCGC00248896-01;NCGC00258565-01;3-(METHOXYCARBONYL)PHENYL CHLORIDE;SY033868;CAS-2905-65-9;LS-195339;FT-0615467;F14862;A819745;W-107008;Q27272727

Chemical Property of Methyl 3-chlorobenzoate

Chemical Property:

• Appearance/Colour: clear colorless to yellow liquid
• Vapor Pressure: 0.063mmHg at 25°C
• Melting Point: 21 °C(lit.)
• Refractive Index: n20/D 1.531(lit.)
• Boiling Point: 231.258 °C at 760 mmHg
• Flash Point: 104.444 °C
• PSA: 26.30000
• Density: 1.225 g/cm³
• LogP: 2.12660
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 170.0134572
• Heavy Atom Count: 11
• Complexity: 147

Purity/Quality:

99%, ^*data from raw suppliers

Methyl 3-chlorobenzoate ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Benzoic Acid Derivatives
• Canonical SMILES: COC(=O)C1=CC(=CC=C1)Cl

Technology Process of Methyl 3-chlorobenzoate

There total 65 articles about Methyl 3-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: 99.0%

methanol (67-56-1) + m-Chlorobenzaldehyde (587-04-2) → methyl 3-chlorobenzoate (2905-65-9)

Guidance literature:

methanol; With 1,8-diazabicyclo[5.4.0]undec-7-ene; 1,4-dimethyl-1,2,4-triazolium iodide; In tetrahydrofuran; for 0.0833333h; Inert atmosphere;

m-Chlorobenzaldehyde; With 3,5,3',5'-tetra-tert-butyl-4,4'-diphenoquinone; In tetrahydrofuran; at 20 ℃; for 2h; Inert atmosphere;

Reference yield: 93.0%

methanol (67-56-1) + m-chlorobenzyl alcohol (873-63-2) → methyl 3-chlorobenzoate (2905-65-9)

Guidance literature:

With carbon tetrabromide; oxygen; at 20 ℃; for 20h; Irradiation;

DOI:10.1016/j.tetlet.2012.07.091

Reference yield: 88.0%

2-(3-chlorophenyl)-5,5-dimethyl-1,3,2-dioxaborinane (585524-80-7) + di-tert-butyl dicarbonate (24424-99-5) + methyl iodide (74-88-4) → methyl 3-chlorobenzoate (2905-65-9)

Guidance literature:

2-(3-chlorophenyl)-5,5-dimethyl-1,3,2-dioxaborinane; di-tert-butyl dicarbonate; With 4,4'-dimethyl-2,2'-bipyridines; lithium methanolate; copper(l) chloride; In N,N-dimethyl acetamide; at 30 ℃; for 6h; Inert atmosphere; Schlenk technique;

methyl iodide; In N,N-dimethyl acetamide; at 30 ℃; for 2h; Schlenk technique;

DOI:10.1055/a-1377-7369

upstream raw materials:

methanol

m-Chlorobenzoyl chloride

3-chlorobenzoate

Methyl-tert.-butylperoxyoxalat

Downstream raw materials:

2-(3-chlorobenzoyl)hydrazinecarbothioamide

5-(3-Chloro-phenyl)-2,3,5,6-tetrahydro-imidazo[2,1-a]isoquinolin-5-ol

methyl 5-chloro-2-nitrobenzoate

3-chloro-benzoic acid ethyl ester

Refernces

• 1、 Al-Hossaini, Abdulah M.,Alanazi, Mohammed M.,Alanazi, Wael A.,Alharbi, Madhawi A.,Alsaif, Nawaf A.,Dahab, Mohammed A.,Eissa, Ibrahim H.,Elkady, Hazem,Obaidullah, Ahmad J.. "Discovery of new quinoxaline-based derivatives as anticancer agents and potent VEGFR-2 inhibitors: Design, synthesis, and in silico study". . . Retrieved 2022/01/13.
• 2、 Yang, Fan,Liu, Zhihui,Liu, Xiaodong,Feng, Andong,Zhang, Bing,Yang, Wang,Li, Yongfeng. "Cobalt single atoms anchored on nitrogen-doped porous carbon as an efficient catalyst for oxidation of silanes". supporting information. p. 1026 - 1035. Retrieved 2021/02/09.