6-(Trifluoromethyl)benzo[b]thiophene-2-carboxylic acid

Base Information

• Chemical Name: 6-(Trifluoromethyl)benzo[b]thiophene-2-carboxylic acid
• CAS No.: 142329-22-4
• Molecular Formula: C10H5 F3 O2 S
• Molecular Weight: 246.21
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID60591888
• Wikidata: Q82485753
• Mol file: 142329-22-4.mol

Synonyms:142329-22-4;6-(Trifluoromethyl)benzo[b]thiophene-2-carboxylic acid;6-(Trifluoromethyl)-1-benzothiophene-2-carboxylic acid;6-Trifluoromethyl-benzo[b]thiophene-2-carboxylic acid;MFCD07371544;Benzo[b]thiophene-2-carboxylic acid, 6-(trifluoromethyl)-;SCHEMBL120469;6-(Trifluoromethyl)benzo[b]thiophene-2-carboxylicacid;DTXSID60591888;HYHNPVVUDRTIJR-UHFFFAOYSA-N;6-TRIFLUOROMETHYL-BENZO[B]THIOPHENE-2-CARBOXYLICACID;AKOS005072570;GA-0949;SB33507;SY229496;CS-0340163;G73651;EN300-6498536;A908917;6-(Trifluoromethyl)benzothiophene-2-carboxylic Acid;J-518125;Z2044754589

Chemical Property of 6-(Trifluoromethyl)benzo[b]thiophene-2-carboxylic acid

Chemical Property:

• Vapor Pressure: 4.07E-06mmHg at 25°C
• Melting Point: 198-201
• Refractive Index: 1.599
• Boiling Point: 369.6°C at 760 mmHg
• PKA: 3.22±0.30(Predicted)
• Flash Point: 177.3°C
• PSA: 65.54000
• Density: 1.547g/cm³
• LogP: 3.61830
• Storage Temp.: 2-8°C
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 245.99623506
• Heavy Atom Count: 16
• Complexity: 292

Purity/Quality:

99%, ^*data from raw suppliers

6-(Trifluoromethyl)-1-benzothiophene-2-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C1C(F)(F)F)SC(=C2)C(=O)O

Technology Process of 6-(Trifluoromethyl)benzo[b]thiophene-2-carboxylic acid

There total 3 articles about 6-(Trifluoromethyl)benzo[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: 91.0%

ethyl 6-(trifluoromethyl)benzo[b]thiophene-2-carboxylate (1132650-51-1) → 6-(trifluoromethyl)benzo[b]thiophene-2-carboxylic acid (142329-22-4)

Guidance literature:

With water; sodium hydroxide; In ethanol; for 1.5h; Reflux;

DOI:10.1021/acsmedchemlett.0c00588

Reference yield:

6-trifluoromethylbenzo[b]thiophene-2-carboxylic acid methyl ester (863118-41-6) → 6-(trifluoromethyl)benzo[b]thiophene-2-carboxylic acid (142329-22-4)

Guidance literature:

With methanol; sodium hydroxide; water; for 2h; Heating / reflux;

Reference yield:

2-Fluoro-4-(trifluoromethyl)benzaldehyde (89763-93-9) → 6-(trifluoromethyl)benzo[b]thiophene-2-carboxylic acid (142329-22-4)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium carbonate / N,N-dimethyl-formamide / 2 h / 140 °C

2: water; lithium hydroxide monohydrate / methanol / 2 h / 75 °C

With lithium hydroxide monohydrate; water; potassium carbonate; In methanol; N,N-dimethyl-formamide;

upstream raw materials:

6-trifluoromethylbenzo[b]thiophene-2-carboxylic acid methyl ester

ethyl 6-(trifluoromethyl)benzo[b]thiophene-2-carboxylate

2-Fluoro-4-(trifluoromethyl)benzaldehyde

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