3-Chloro-6-methylbenzo[b]thiophene-2-carboxylic acid

Base Information

• Chemical Name: 3-Chloro-6-methylbenzo[b]thiophene-2-carboxylic acid
• CAS No.: 34576-96-0
• Molecular Formula: C10H7 Cl O2 S
• Molecular Weight: 226.683
• Hs Code.: 2934999090
• European Community (EC) Number: 864-744-5
• DSSTox Substance ID: DTXSID10355679
• Wikidata: Q82134704
• ChEMBL ID: CHEMBL2314523
• Mol file: 34576-96-0.mol

Synonyms:34576-96-0;3-Chloro-6-methylbenzo[b]thiophene-2-carboxylic acid;3-chloro-6-methyl-1-benzothiophene-2-carboxylic acid;3-Chloro-6-methylbenzothiophene-2-carboxylic acid;3-Chloro-6-methyl-benzo[b]thiophene-2-carboxylic acid;CHEMBL2314523;CBMicro_023300;SCHEMBL417349;DTXSID10355679;AMY38479;BBL013609;BDBM50424723;CCG-10571;GEO-00712;MFCD00687576;STK372259;AKOS000267335;VS-03886;BIM-0023181.P001;CS-0139343;EN300-69909;3-CHLORO-6-METHYLBENZO(B)THIOPHENE-2-CA&;AG-690/36719028;SR-01000412394;SR-01000412394-1;W-200316;Z228588844;3-Chloro-6-methylbenzo[b]thiophene-2-carboxylic acid, 97%;(2-METHOXYCARBONYL)PHENYL-2-,3,4,6-TETRA-O-ACETYL-BETA-D-GLUCOPYRANOSE;5539-78-6

Chemical Property of 3-Chloro-6-methylbenzo[b]thiophene-2-carboxylic acid

Chemical Property:

• Vapor Pressure: 2.65E-07mmHg at 25°C
• Melting Point: 271-275 °C(lit.)
• Refractive Index: 1.695
• Boiling Point: 405.5°C at 760 mmHg
• PKA: 2.37±0.30(Predicted)
• Flash Point: 199°C
• PSA: 65.54000
• Density: 1.474g/cm³
• LogP: 3.56130
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 225.9855283
• Heavy Atom Count: 14
• Complexity: 246

Purity/Quality:

97% ^*data from raw suppliers

3-Chloro-6-methylbenzo[b]thiophene-2-carboxylic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=CC2=C(C=C1)C(=C(S2)C(=O)O)Cl

Technology Process of 3-Chloro-6-methylbenzo[b]thiophene-2-carboxylic acid

There total 1 articles about 3-Chloro-6-methylbenzo[b]thiophene-2-carboxylic 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:

→ 3-chloro-6-methyl-benzo[b]thiophene-2-carboxylic acid (34576-96-0)

Guidance literature:

entspr. Saeurechlorid; alkal. Hydrolyse;

Reference yield: 97.0%

3-chloro-6-methyl-benzo[b]thiophene-2-carboxylic acid (34576-96-0) + 4-chlorobenzoic acid hydrazide (536-40-3) → 3-chloro-N′-(4-chlorobenzoyl)-6-methylbenzo[b]thiophene-2-carbohydrazide

Guidance literature:

With O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate; triethylamine; In N,N-dimethyl-formamide; at 20 ℃;

DOI:10.1021/acs.jmedchem.7b01557

Reference yield: 96.4%

3-chloro-6-methyl-benzo[b]thiophene-2-carboxylic acid (34576-96-0) → 6-methyl-2-benzo[b]thiophenecarboxylic acid (1467-86-3)

Guidance literature:

3-chloro-6-methyl-benzo[b]thiophene-2-carboxylic acid; With hydrogen; sodium hydroxide; 5% Pd(II)/C(eggshell); In tetrahydrofuran; methanol; at 20 ℃; Inert atmosphere;

With hydrogenchloride; In water; ethyl acetate; Product distribution / selectivity;

Downstream raw materials:

6-methyl-2-benzo[b]thiophenecarboxylic acid