2-Chloro-4-(methoxycarbonyl)benzoic acid

Base Information

• Chemical Name: 2-Chloro-4-(methoxycarbonyl)benzoic acid
• CAS No.: 431888-57-2
• Molecular Formula: C9H7ClO4
• Molecular Weight: 214.605
• Hs Code.: 2918990090
• European Community (EC) Number: 817-724-5
• DSSTox Substance ID: DTXSID70559535
• Wikidata: Q82442282
• Mol file: 431888-57-2.mol

Synonyms:2-chloro-4-(methoxycarbonyl)benzoic acid;431888-57-2;2-chloro-4-methoxycarbonylbenzoic acid;SCHEMBL1017792;DTXSID70559535;ICUITMASTQNLIL-UHFFFAOYSA-N;MFCD21603679;AKOS016002389;CS-W021645;2-chloro-4-(methoxycarbonyl)benzoicacid;DS-15833;EN300-1588475;A872743;Z1416179515

Chemical Property of 2-Chloro-4-(methoxycarbonyl)benzoic acid

Chemical Property:

• Boiling Point: 360.3±27.0 °C(Predicted)
• PKA: 2.43±0.25(Predicted)
• PSA: 63.60000
• Density: 1.413±0.06 g/cm3(Predicted)
• LogP: 1.82480
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2
• 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

2-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=CC(=C(C=C1)C(=O)O)Cl

Technology Process of 2-Chloro-4-(methoxycarbonyl)benzoic acid

There total 2 articles about 2-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: 62.0%

2-chloro-1,4-benzenedicarboxylic acid dimethyl ester (18643-84-0) → 2-chloro-4-(methoxycarbonyl)benzoic acid (431888-57-2)

Guidance literature:

With boron tribromide; In dichloromethane; at -5 - 20 ℃; for 18.5h;

Reference yield:

→ 2-chloro-4-(methoxycarbonyl)benzoic acid (431888-57-2)

Guidance literature:

Reference yield: 73.0%

2-chloro-4-(methoxycarbonyl)benzoic acid (431888-57-2) + isobutene (115-11-7,15220-85-6) → 1-tert-butyl 4-methyl 2-chloroterephthalate (431888-58-3)

Guidance literature:

With sulfuric acid; In dichloromethane; at -78 ℃; for 48h;

DOI:10.1016/j.bmcl.2010.08.134

upstream raw materials:

2-chloro-1,4-benzenedicarboxylic acid dimethyl ester

Downstream raw materials:

1-tert-butyl 4-methyl 2-chloroterephthalate

tert-butyl 2-chloro-4-(hydroxymethyl)benzoate

tert-butyl 4-(bromomethyl)-2-chlorobenzoate

tert-butyl 2-chloro-4-(methylsulfonylmethyl)benzoate