5-Chlorobenzo[b]thiophene-3-acetic acid

Base Information

• Chemical Name: 5-Chlorobenzo[b]thiophene-3-acetic acid
• CAS No.: 17266-30-7
• Molecular Formula: C₁₀H₇ClO₂S
• Molecular Weight: 226.683
• Hs Code.: 2934999090
• European Community (EC) Number: 681-423-3
• DSSTox Substance ID: DTXSID60169364
• Nikkaji Number: J2.871.840C
• Wikidata: Q27453945
• ChEMBL ID: CHEMBL1230159
• Mol file: 17266-30-7.mol

Synonyms:17266-30-7;5-Chlorobenzo[b]thiophene-3-acetic acid;2-(5-Chlorobenzo[b]thiophen-3-yl)acetic acid;2-(5-chloro-1-benzothiophen-3-yl)acetic acid;BRN 1244795;(5-Chloro-1-benzothien-3-yl)acetic acid;(5-chloro-1-benzothiophen-3-yl)acetic acid;Benzo(b)thiophene-3-acetic acid, 5-chloro-;5-Chlorobenzo(b)thiophene-3-acetic acid;5-18-06-00448 (Beilstein Handbook Reference);3N2;CID205058;Maybridge4_002620;Oprea1_626164;SCHEMBL1520041;CHEMBL1230159;BDBM36500;DTXSID60169364;CHEBI:194633;HMS1528H02;MFCD00052308;AKOS022181661;CCG-251690;IDI1_032498;AS-47810;Benzo[b]thiophene-3-aceticacid,5-chloro-;BP-11257;LS-41120;5-chlorobenzo[b]thiophen-3-yl acetic acid;(5-Chloro-1-benzothien-3-yl)acetic acid #;FT-0620310;EN300-116007;F16218;2-(5-Chlorobenzo[b]thiophen-3-yl)acetic acid, 1;A811441;AN-278/25047014;Q27453945;Z1269130758;2-(5-chlorobenzo[b]thiophen-3-yl)acetic acid, AldrichCPR

Chemical Property of 5-Chlorobenzo[b]thiophene-3-acetic acid

Chemical Property:

• Vapor Pressure: 1.77E-07mmHg at 25°C
• Melting Point: 148-150°C
• Refractive Index: 1.693
• Boiling Point: 410.6 °C at 760 mmHg
• PKA: 4.11±0.30(Predicted)
• Flash Point: 202.1 °C
• PSA: 65.54000
• Density: 1.487 g/cm³
• LogP: 3.18180
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 225.9855283
• Heavy Atom Count: 14
• Complexity: 234

Purity/Quality:

99%, ^*data from raw suppliers

5-Chlorobenzo[b]thiopehne-3-aceticAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R36/37/38:Irritating to eyes, respiratory system and skin.
• Hazard Codes: Xn
• Statements: 36/37/38-36-22
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC2=C(C=C1Cl)C(=CS2)CC(=O)O

Technology Process of 5-Chlorobenzo[b]thiophene-3-acetic acid

There total 2 articles about 5-Chlorobenzo[b]thiophene-3-acetic 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:

2-(5-chlorobenzo[b]thiophen-3-yl)acetonitrile (23799-60-2) → 5-chlorobenzothiophene-3-acetic acid (17266-30-7)

Guidance literature:

With formic acid;

DOI:10.1021/jm00150a022

Reference yield:

→ 5-chlorobenzothiophene-3-acetic acid (17266-30-7)

Guidance literature:

Beim Erhitzen von 5-Chlor-3-cyanmethyl-benzothiophen, Eg. u. wss. H2SO4;

DOI:10.1039/j39690001855

Reference yield:

5-chlorobenzothiophene-3-acetic acid (17266-30-7) → p-nitrobenzyl (RS)-7--3-methyl-3-cephem-4-carboxylate (95834-69-8)

Guidance literature:

Multi-step reaction with 6 steps

1: HCl / ethanol

2: n-butyl nitrite, sodium methoxide

3: Zn, HCO₂H / methanol / 12 h / 0 °C

4: 1 N NaOH / ethanol / 2 h

5: ethanol; tetrahydrofuran / 12 h

6: 87 percent / EEDQ / acetonitrile / 16 h / 1.) 0 deg C, 1 h, 2.) 25 deg C, 4 h

With hydrogenchloride; sodium hydroxide; formic acid; n-Butyl nitrite; sodium methylate; N-ethoxycarbonyl-2-ethoxy-1,2-dihydroquinoline; zinc; In tetrahydrofuran; methanol; ethanol; acetonitrile;

DOI:10.1021/jm00150a022

upstream raw materials:

2-(5-chlorobenzo[b]thiophen-3-yl)acetonitrile

Downstream raw materials:

METHYL 5-CHLOROBENZO[B]THIEN-3-YLACETATE

methyl 5-cyano-3-benzothiopheneacetate

2-(5-cyano-benzo[b]thiophen-3-yl)-3-phenyl-propionic acid

2-(5-cyano-benzo[b]thiophen-3-yl)-3-phenyl-propionic acid methyl ester

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