METHYL 4-CHLOROBENZOATE

Base Information

• Chemical Name: METHYL 4-CHLOROBENZOATE
• CAS No.: 1126-46-1
• Molecular Formula: C8H7ClO2
• Molecular Weight: 170.595
• Hs Code.: 29163990
• European Community (EC) Number: 214-420-9
• NSC Number: 8366
• UNII: M0U80J80VA
• DSSTox Substance ID: DTXSID5022148
• Nikkaji Number: J47.050C
• Wikidata: Q27283319
• Mol file: 1126-46-1.mol

Synonyms:Benzoicacid, p-chloro-, methyl ester (6CI,7CI,8CI);4-(Methoxycarbonyl)chlorobenzene;4-Carbomethoxyphenyl chloride;4-Chlorobenzoic acid methyl ester;5-Chloro-2-benzoic acid methyl ester;Methylp-chlorobenzoate;NSC 8366;p-Chlorobenzoic acid methyl ester;

Chemical Property of METHYL 4-CHLOROBENZOATE

Chemical Property:

• Appearance/Colour: colourless to white crystals
• Vapor Pressure: 0.12mmHg at 25°C
• Melting Point: 42-44 °C(lit.)
• Refractive Index: 1.528
• Boiling Point: 219.4 °C at 760 mmHg
• Flash Point: 106.667 °C
• PSA: 26.30000
• Density: 1.225 g/cm³
• LogP: 2.12660
• Storage Temp.: 0-10°C
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 170.0134572
• Heavy Atom Count: 11
• Complexity: 139

Purity/Quality:

99% ^*data from raw suppliers

Methyl 4-chlorobenzoate ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: COC(=O)C1=CC=C(C=C1)Cl
• General Description: **Methyl 4-chlorobenzoate** is a chemical compound identified as a product in the photochemical decomposition of lithium 3-p-tolyl sulphonylamino-1,2,3-benzotriazin-4(3H)-one (Ib). It forms alongside lithium toluene-p-sulphonate and 5-chloro-2-methoxy-benzoic acid toluene-p-sulphonohydrazide upon UV irradiation, suggesting its generation involves a benzocyclopropenone intermediate (IVb) that undergoes hemiacetal formation and Favorskii ring-opening. The study highlights its role as a stable ester derivative in the reaction pathway, though the primary focus remains on the synthesis and behavior of benzocyclopropenone intermediates.

Technology Process of METHYL 4-CHLOROBENZOATE

There total 186 articles about METHYL 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: 84.0%

methanol (67-56-1) + carbon monoxide (201230-82-2) + 4-chlorophenylboronic acid pinacol ester (195062-61-4) → Methyl 4-chlorobenzoate (1126-46-1) + 4,4'-dichlorobiphenyl (2050-68-2)

Guidance literature:

With palladium diacetate; triphenylphosphine; p-benzoquinone; at 20 ℃; for 7h; under 760.051 Torr;

DOI:10.1002/adsc.200900836

Reference yield: 56.0%

2-(4-chloro-phenyl)-5,5-dimethyl-[1,3,2]dioxaborinane (827605-29-8) + methanol (67-56-1) + carbon monoxide (201230-82-2) → Methyl 4-chlorobenzoate (1126-46-1) + 4,4'-dichlorobiphenyl (2050-68-2) + 4,4'-Dichlorobenzophenone (90-98-2)

Guidance literature:

With palladium diacetate; triphenylphosphine; p-benzoquinone; at 20 ℃; for 5h; under 760.051 Torr;

DOI:10.1002/adsc.200900836

Reference yield: 53.0%

N,N-dimethyl-ethanamine (598-56-1) + para-chlorobenzoic acid (74-11-3) → Methyl 4-chlorobenzoate (1126-46-1) + ethyl 4-chlorobenzoate (7335-27-5)

Guidance literature:

With dimethyl acetylenedicarboxylate; In dichloromethane; at 20 ℃; for 42h;

DOI:10.1016/j.tet.2012.08.024

upstream raw materials:

4-Cyanochlorobenzene

methanol

4-chloro-benzoyl chloride

para-chlorobenzoic acid

Downstream raw materials:

1-(4-chlorophenyl)-2-(pyridin-2-yl)ethanone

methyl 3-nitro-4-chlorobenzoate

4-chloro-N-hydroxybenzamide

3-(4-chlorophenyl)-4,5,6,7-tetrahydrobenzisoxazole

Refernces

A photochemical synthesis of benzocyclopropenone

10.1039/C29690000220

The study investigates the photochemical synthesis of benzocyclopropenone (IVa) through the decomposition of lithium 3-p-tolyl sulphonylamino-1,2,3-benzotriazin-4(3H)-one (Ia) and its 6-chloro-analogue (Ib). The precursor compounds are prepared by diazotization of anthranilic acid toluene-sulfonohydrazides and subsequent treatment with lithium hydride or lithium methoxide. Upon UV excitation, Ia decomposes to yield lithium toluene-p-sulphonate, methyl benzoate, and o-methoxybenzoic acid toluene-p-sulphonohydrazide, while Ib gives lithium toluene-p-sulphonate, methyl p-chlorobenzoate, and 5-chloro-2-methoxy-benzoic acid toluene-p-sulphonohydrazide. The formation of p-chlorobenzoate suggests the involvement of a benzocyclopropenone intermediate (IVb) in the reaction mechanism, which undergoes hemiacetal formation and Favorskii ring-opening to produce the ester. The study also explores the thermolysis of Ia in triglyme, which yields triptycene, possibly via decarbonylation of IVa to form benzyne (VIIIa), and the photolysis of Ib in benzene, producing a small amount of p-chlorobenzophenone.

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