3-Chloro-4-(methoxycarbonyl)benzoic acid

Base Information

• Chemical Name: 3-Chloro-4-(methoxycarbonyl)benzoic acid
• CAS No.: 55737-77-4
• Molecular Formula: C9H7ClO4
• Molecular Weight: 214.605
• Hs Code.: 2918990090
• European Community (EC) Number: 868-751-4
• DSSTox Substance ID: DTXSID10559534
• Wikidata: Q72453109
• Mol file: 55737-77-4.mol

Synonyms:3-Chloro-4-(methoxycarbonyl)benzoic acid;55737-77-4;3-chloro-4-methoxycarbonylbenzoic acid;MFCD00100478;1,4-Benzenedicarboxylic acid, 2-chloro-, 1-methyl ester;3-CHLORO-4-(METHOXYCARBONYL)BENZOICACID;SCHEMBL1483403;DTXSID10559534;IHWMWEIAAARWJH-UHFFFAOYSA-N;AKOS016001508;CS-W019886;AM808059;DS-13869;SY034354;EN300-1626390;A870109

Chemical Property of 3-Chloro-4-(methoxycarbonyl)benzoic acid

Chemical Property:

• Boiling Point: 358.5±27.0 °C(Predicted)
• PKA: 3.40±0.10(Predicted)
• PSA: 63.60000
• Density: 1.413±0.06 g/cm3(Predicted)
• LogP: 1.82480
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 214.0032864
• Heavy Atom Count: 14
• Complexity: 241

Purity/Quality:

97% ^*data from raw suppliers

3-chloro-4-(methoxycarbonyl)benzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=C(C=C(C=C1)C(=O)O)Cl

Technology Process of 3-Chloro-4-(methoxycarbonyl)benzoic acid

There total 12 articles about 3-Chloro-4-(methoxycarbonyl)benzoic 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: 55.5%

methanol-deionized water + 2-chloro-1,4-benzenedicarboxylic acid dimethyl ester (18643-84-0) → 2-chloro-1,4-benzenedicarboxylic acid,1-methyl ester (55737-77-4)

Guidance literature:

With hydrogenchloride; lithium hydroxide monohydrate; In tetrahydrofuran; methanol; water;

Reference yield: 55.5%

2-chloro-1,4-benzenedicarboxylic acid dimethyl ester (18643-84-0) + methanol hydrate (151900-28-6) → 2-chloro-1,4-benzenedicarboxylic acid,1-methyl ester (55737-77-4)

Guidance literature:

With hydrogenchloride; lithium hydroxide monohydrate; In tetrahydrofuran; methanol; water;

Reference yield: 46.8%

1-methyl-2-aminoterephthalate (60728-41-8) → 2-chloro-1,4-benzenedicarboxylic acid,1-methyl ester (55737-77-4)

Guidance literature:

1-methyl-2-aminoterephthalate; With hydrogenchloride; acetic acid; sodium nitrite; In water; at -10 ℃; for 0.5h;

With hydrogenchloride; copper(l) chloride; In water; at 20 ℃; for 5h;

upstream raw materials:

methanol

2-chloroterephthalic acid

2-chloro-1,4-dimethyl-benzene

2-chloro-4-methylbenzoic acid

Downstream raw materials:

2-chloro-4-[[[(3-hydroxyphenyl)methyl]amino]carbonyl]benzoic acid methyl ester

C₂₄H₂₇ClO₂

2-chloro-4-(1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl)benzoic acid

methyl 2-chloro-4-(1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)carbonyl)benzoate