2-(5-Methyl-1-benzothiophen-3-yl)acetic acid

Base Information

• Chemical Name: 2-(5-Methyl-1-benzothiophen-3-yl)acetic acid
• CAS No.: 1735-12-2
• Molecular Formula: C₁₁H₁₀O₂S
• Molecular Weight: 206.265
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID20169623
• Nikkaji Number: J1.428.938K
• Wikidata: Q83039337
• Mol file: 1735-12-2.mol

Synonyms:1735-12-2;2-(5-methyl-1-benzothiophen-3-yl)acetic acid;Benzo(b)thiophene-3-acetic acid, 5-methyl-;(5-Methyl-benzo(b)thiophen-3-yl)acetic acid;2-(5-methylbenzo[b]thiophen-3-yl)acetic acid;5-Methylbenzo(b)thiophene-3-acetic acid;C11H10O2S;5-methylbenzo[b]thiophene-3-acetic acid;(5-Methyl-1-benzothien-3-yl)acetic acid;Benzo[b]thiophene-3-acetic acid, 5-methyl-;BRN 1243408;5-18-06-00472 (Beilstein Handbook Reference);SCHEMBL1520186;BDBM81421;DTXSID20169623;KYZMXUFJGWTSOX-UHFFFAOYSA-N;HMS1700P03;BAA73512;AKOS000505915;(5-Methylbenzo(b)thien-3-yl)acetic acid;(5-Methyl-1-benzothien-3-yl)acetic acid #;CS-0222423;FT-0715230;2-(5-methylbenzo[b]thiophen-3-yl)aceticacid;EN300-111086;AM-944/40947651;F3277-0671;Z220564772

Chemical Property of 2-(5-Methyl-1-benzothiophen-3-yl)acetic acid

Chemical Property:

• Vapor Pressure: 8.28E-07mmHg at 25°C
• Boiling Point: 390.8°Cat760mmHg
• Flash Point: 190.2°C
• PSA: 65.54000
• Density: 1.315g/cm³
• LogP: 2.83680
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 206.04015073
• Heavy Atom Count: 14
• Complexity: 229

Purity/Quality:

99%min ^*data from raw suppliers

2-(5-methyl-1-benzothiophen-3-yl)aceticAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC2=C(C=C1)SC=C2CC(=O)O

Technology Process of 2-(5-Methyl-1-benzothiophen-3-yl)acetic acid

There total 4 articles about 2-(5-Methyl-1-benzothiophen-3-yl)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:

(5-Methyl-benzo[b]thiophen-3-yl)-acetic acid ethyl ester (18168-83-7) → 5-methylbenzo[b]thiophene-3-acetic acid (1735-12-2)

Guidance literature:

With sodium hydroxide; In water; for 1.5h; Yield given; Heating;

Reference yield:

ethyl 4-(4-methylphenylthio)-3-oxobutanoate (18168-82-6) → 5-methylbenzo[b]thiophene-3-acetic acid (1735-12-2)

Guidance literature:

Multi-step reaction with 2 steps

1: polyphosphoric acid / chlorobenzene / 3 h / Heating

2: 10percent sodium hydroxide / H₂O / 1.5 h / Heating

With sodium hydroxide; PPA; In water; chlorobenzene;

Reference yield:

para-thiocresol (106-45-6) → 5-methylbenzo[b]thiophene-3-acetic acid (1735-12-2)

Guidance literature:

Multi-step reaction with 3 steps

1: pyridine / 1.) 25-30 deg C, 15 min, 2.) 100 deg C, 2 h.

2: polyphosphoric acid / chlorobenzene / 3 h / Heating

3: 10percent sodium hydroxide / H₂O / 1.5 h / Heating

With sodium hydroxide; PPA; In pyridine; water; chlorobenzene;

upstream raw materials:

(5-Methyl-benzo[b]thiophen-3-yl)-acetic acid ethyl ester

ethyl 4-(4-methylphenylthio)-3-oxobutanoate

para-thiocresol

Downstream raw materials:

2-(5-methylbenzothiophen-3-yl)-3-phenylpropenoic acid

N-(4-methoxy-phenyl)-2-(5-methyl-benzo[b]thiophen-3-yl)-acetamide

2-(5-methyl-benzo[b]thiophen-3-yl)-N-p-tolyl-acetamide

2-anilino-1,6-dimethyl[1]benzothieno[2,3-c]pyridin-3(2H)-one

Refernces

• 1、 Chapman,Scrowston,Westwood. "Pharmacologically active benzo[b]thiophen derivatives. 8. Benzo[b]thiophen analogues of tryptophan and alpha-methyltryptophan, and some of their 5-substituted derivatives.". . p. 1855 - 1858. Retrieved 2007/10/08.