3-Chloro-5-methoxybenzoic acid

Base Information

• Chemical Name: 3-Chloro-5-methoxybenzoic acid
• CAS No.: 82477-67-6
• Molecular Formula: C8H7ClO3
• Molecular Weight: 186.595
• Hs Code.: 29163990
• European Community (EC) Number: 627-313-0
• DSSTox Substance ID: DTXSID00512714
• Wikidata: Q72453046
• Mol file: 82477-67-6.mol

Synonyms:3-chloro-5-methoxybenzoic acid;82477-67-6;3-CHLORO-5-METHOXY-BENZOIC ACID;MFCD01317994;3-chloro-5-methoxybenzoicacid;Benzoic acid, 3-chloro-5-methoxy-;CS-WAA0107;SCHEMBL1188720;DTXSID00512714;RRVHCVOVXPMKGF-UHFFFAOYSA-N;CL8083;AKOS005257242;3-Chloro-5-methoxybenzoic acid, 97%;AB08610;CS-W016883;FS-2600;AM807313;SY029829;FT-0600199;EN300-206452;J-512278;Z1255488484

Chemical Property of 3-Chloro-5-methoxybenzoic acid

Chemical Property:

• Vapor Pressure: 205.2084
• Melting Point: 172-176 °C
• Refractive Index: 1.562
• Boiling Point: 323.134 °C at 760 mmHg
• PKA: 3.71±0.10(Predicted)
• Flash Point: 149.227 °C
• PSA: 46.53000
• Density: 1.353 g/cm³
• LogP: 2.04680
• Storage Temp.: 2-8°C
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 186.0083718
• Heavy Atom Count: 12
• Complexity: 172

Purity/Quality:

96% 1H NMR ^*data from raw suppliers

3-Chloro-5-methoxybenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22-36/37/38
• Safety Statements: 26-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC(=CC(=C1)C(=O)O)Cl
• Uses: 3-chloro-5-methoxybenzoic acid

Technology Process of 3-Chloro-5-methoxybenzoic acid

There total 7 articles about 3-Chloro-5-methoxybenzoic acid 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: 95.0%

3,5-dichlorobenzoic acid (51-36-5) + sodium methylate (124-41-4) → 3-chloro-5-methoxy-benzoic acid (82477-67-6)

Guidance literature:

With HMPA; at 120 ℃; for 48h;

DOI:10.1016/j.bmcl.2009.09.052

Reference yield: 41.0%

carbon dioxide (124-38-9,18923-20-1) + 3,5-dichloroanisole (33719-74-3) → 3-chloro-5-methoxy-benzoic acid (82477-67-6)

Guidance literature:

3,5-dichloroanisole; With magnesium; ethylene dibromide; In tetrahydrofuran; for 2h; Heating / reflux;

carbon dioxide; In tetrahydrofuran;

Reference yield: 41.0%

3,5-dichloroanisole (33719-74-3) → 3-chloro-5-methoxy-benzoic acid (82477-67-6)

Guidance literature:

3,5-dichloroanisole; With magnesium; ethylene dibromide; In tetrahydrofuran; for 2h; Heating / reflux;

With hydrogenchloride; In tetrahydrofuran; water;

upstream raw materials:

methanol

3-methyl-1,4-benzoquinone 4-oxime

carbon dioxide

3,5-dichloroanisole

Downstream raw materials:

3-chloro-5-hydroxybenzoic acid

5'-chloro-3'-methoxypropiophenone

Refernces

• 1、 Tarazi, Hamadeh,El-Gamal, Mohammed I.,Oh, Chang-Hyun. "Discovery of highly potent V600E-B-RAF kinase inhibitors: Molecular modeling study". . p. 655 - 663. Retrieved 2019.
• 2、 El-Gamal, Mohammed I.,Choi, Hong Seok,Yoo, Kyung Ho,Baek, Daejin,Oh, Chang-Hyun. "Antiproliferative diarylpyrazole derivatives as dual inhibitors of the ERK pathway and COX-2". . p. 336 - 347. Retrieved 2013/09/12.