3-Chloro-6-fluoro-1-benzothiophene-2-carboxylic acid

Base Information

• Chemical Name: 3-Chloro-6-fluoro-1-benzothiophene-2-carboxylic acid
• CAS No.: 34576-92-6
• Molecular Formula: C₉H₄ClFO₂S
• Molecular Weight: 230.647
• Hs Code.: 2934999090
• European Community (EC) Number: 622-771-8
• DSSTox Substance ID: DTXSID10353736
• Nikkaji Number: J2.796.074J
• Wikidata: Q27454056
• Mol file: 34576-92-6.mol

Synonyms:34576-92-6;3-chloro-6-fluoro-1-benzothiophene-2-carboxylic acid;3-Chloro-6-fluorobenzo[b]thiophene-2-carboxylic acid;MFCD00228531;3-Chloro-6-fluoro-benzo[b]thiophene-2-carboxylic acid;C9H4ClFO2S;Cambridge id 5245485;TimTec1_007102;CBDivE_008274;SCHEMBL594468;Benzo[b]thiophene-2-carboxylic acid, 3-chloro-6-fluoro-;DTXSID10353736;HMS1554C18;BBL013607;STK371290;AKOS000114786;AS-46993;BB 0258312;CS-0204361;FT-0678482;EN300-00805;3-chloro-6-fluoro-benzothiophene-2-carboxylate;F11153;3-CHLORO-6-FLUOROBENZO(B)THIOPHENE-2-CA&;A822290;J-019657;Q27454056;Z56794113;3-Chloro-6-fluorobenzo[b]thiophene-2-carboxylic acid, 97%;3R4

Chemical Property of 3-Chloro-6-fluoro-1-benzothiophene-2-carboxylic acid

Chemical Property:

• Vapor Pressure: 4.69E-07mmHg at 25°C
• Melting Point: 293-297 °C(lit.)
• Boiling Point: 398.2°Cat760mmHg
• PKA: 2.19±0.30(Predicted)
• Flash Point: 194.6°C
• PSA: 65.54000
• Density: g/cm³
• LogP: 3.39200
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 229.9604564
• Heavy Atom Count: 14
• Complexity: 251

Purity/Quality:

99%, ^*data from raw suppliers

3-Chloro-6-fluoro-1-benzothiophene-2-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C1F)SC(=C2Cl)C(=O)O

Technology Process of 3-Chloro-6-fluoro-1-benzothiophene-2-carboxylic acid

There total 1 articles about 3-Chloro-6-fluoro-1-benzothiophene-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-fluorobenzo[b]thiophene-2-carboxylic acid (34576-92-6)

Guidance literature:

aus entspr. Saeurechlorid durch alkal.Hydrolyse;

Reference yield: 100.0%

3-chloro-6-fluorobenzo[b]thiophene-2-carboxylic acid (34576-92-6) + methylamine (74-89-5) → methyl 3-chloro-6-fluorobenzo[b]thiophene-2-carboxylate (21211-20-1)

Guidance literature:

With propane-1,3-diyl dinitrite; In tetrahydrofuran; at 90 ℃; for 0.333333h; under 12929 Torr; Flow reactor;

DOI:10.1021/acs.orglett.7b02231

Reference yield:

3-chloro-6-fluorobenzo[b]thiophene-2-carboxylic acid (34576-92-6) + C27H35N3O3 (1186398-22-0) → C36H37ClFN3O4S

Guidance literature:

With O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate; In dichloromethane; at 20 ℃; for 18h;

DOI:10.1016/j.bmcl.2009.05.096

Downstream raw materials:

methyl 3-chloro-6-fluorobenzo[b]thiophene-2-carboxylate

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