Methyl 3-hydroxybenzo[b]thiophene-2-carboxylate

Base Information

• Chemical Name: Methyl 3-hydroxybenzo[b]thiophene-2-carboxylate
• CAS No.: 13134-76-4
• Molecular Formula: C10H8 O3 S
• Molecular Weight: 208.238
• Hs Code.: 2934999090
• European Community (EC) Number: 236-066-4
• DSSTox Substance ID: DTXSID60157009
• Nikkaji Number: J317.825K
• Wikidata: Q83025137
• ChEMBL ID: CHEMBL2057737
• Mol file: 13134-76-4.mol

Synonyms:Methyl 3-hydroxybenzo[b]thiophene-2-carboxylate;13134-76-4;Methyl 3-hydroxy-1-benzothiophene-2-carboxylate;Methyl 3-hydroxybenzo(b)thiophene-3-carboxylate;EINECS 236-066-4;Benzo[b]thiophene-2-carboxylic acid, 3-hydroxy-, methyl ester;Methyl 3-hydroxybenzo(b)thiophene-2-carboxylate;3-hydroxy-benzo[b]thiophene-2-carboxylic acid methyl ester;Methyl 3-hydroxybenzo[b]thiophene-3-carboxylate;Benzo(b)thiophene-2-carboxylic acid, 3-hydroxy-, methyl ester;Maybridge4_000295;Oprea1_773497;SCHEMBL4651653;CHEMBL2057737;DTXSID60157009;HMS1521N09;3,5-DICHLOROPHENETHYLALCOHOL;MFCD00067732;AKOS022180746;CCG-235942;PS-4146;IDI1_030877;BP-10341;CS-0206649;FT-0628560;methyl 3-hydroxy-benzothiophene2-carboxylate;EN300-6495380;A806241;Methyl 3-hydroxy-1-benzothiophene-2-carboxylate #;W-205342;BRD-K04168167-001-01-3;Z1269129693;3-Hydroxybenzo[b]thiophene-2-carboxylic acid methyl ester;Benzo[b]thiophene-2-carboxylicacid,3-hydroxy-,methyl ester

Chemical Property of Methyl 3-hydroxybenzo[b]thiophene-2-carboxylate

Chemical Property:

• Vapor Pressure: 0.000234mmHg at 25°C
• Melting Point: 106-108°C
• Boiling Point: 311.9°Cat760mmHg
• Flash Point: 142.4°C
• PSA: 74.77000
• Density: 1.448g/cm³
• LogP: 2.39350
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 208.01941529
• Heavy Atom Count: 14
• Complexity: 231

Purity/Quality:

99%, ^*data from raw suppliers

Methyl3-Hydroxybenzo[B]thiophene-2-carboxylate ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=C(C2=CC=CC=C2S1)O

Technology Process of Methyl 3-hydroxybenzo[b]thiophene-2-carboxylate

There total 17 articles about Methyl 3-hydroxybenzo[b]thiophene-2-carboxylate 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: 98.0%

methyl 2-[(2-methoxy-2-oxoethyl)thio]benzoate (6287-88-3) → methyl 3-hydroxybenzo[b]thiophene-2-carboxylate (13134-76-4)

Guidance literature:

With 1,8-diazabicyclo[5.4.0]undec-7-ene; In toluene; at 20 ℃; for 24h;

DOI:10.1016/j.bmcl.2012.06.012

Reference yield: 90.0%

bromoacetic acid methyl ester (96-32-2) + Methyl thiosalicylate (4892-02-8) → methyl 3-hydroxybenzo[b]thiophene-2-carboxylate (13134-76-4)

Guidance literature:

With sodium t-butanolate; In tetrahydrofuran; at 0 - 20 ℃; for 0.283333h; Inert atmosphere;

Reference yield: 83.0%

2,2'-dithiodibenzoic acid dichloride (19602-82-5) + malonic acid dimethyl ester (108-59-8) → methyl 3-hydroxybenzo[b]thiophene-2-carboxylate (13134-76-4)

Guidance literature:

malonic acid dimethyl ester; With sodium hydride; In tetrahydrofuran; at 0 ℃; Inert atmosphere;

2,2'-dithiodibenzoic acid dichloride; In tetrahydrofuran; at 0 - 20 ℃; Inert atmosphere;

DOI:10.1039/b914424b

upstream raw materials:

methyl 2-[(2-methoxy-2-oxoethyl)thio]benzoate

methyl 3-(cyanomethoxy)benzo[b]thiophene-2-carboxylate

methyl-phenyl-thioether

methyl benzo[b]thiophene-2-carboxylate

Downstream raw materials:

3-hydroxy-benzo[b]thiophene-2-carboxylic acid anilide

3-hydroxy-benzo[b]thiophene-2-carboxylic acid benzylamide

2-Amino-3-(2-chloro-phenyl)-benzo[4,5]thieno[3,2-b]pyran-4-one

2-Amino-3-(2,3,4-trimethoxy-phenyl)-benzo[4,5]thieno[3,2-b]pyran-4-one

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