4-Methylthiophene-3-carboxylic acid

Base Information

• Chemical Name: 4-Methylthiophene-3-carboxylic acid
• CAS No.: 78071-30-4
• Molecular Formula: C6H6O2S
• Molecular Weight: 142.178
• Hs Code.: 2934999090
• European Community (EC) Number: 840-936-4
• DSSTox Substance ID: DTXSID90514545
• Wikidata: Q72491491
• Mol file: 78071-30-4.mol

Synonyms:4-METHYLTHIOPHENE-3-CARBOXYLIC ACID;78071-30-4;3-Thiophenecarboxylic acid, 4-methyl-;4-METHYLTHIOPHENE-3-CARBOXYLICACID;MFCD02257717;4-methyl-3-Thiophenecarboxylic acid;SCHEMBL128959;DTXSID90514545;LRFIHWGUGBXFEC-UHFFFAOYSA-N;AKOS005167057;AM81205;CS-W019951;SB40561;AC-27190;DS-15577;SY097125;FT-0752785;EN300-92057;F0001-2063;Z1198160007

Chemical Property of 4-Methylthiophene-3-carboxylic acid

Chemical Property:

• Vapor Pressure: 0.003mmHg at 25°C
• Melting Point: 136-138 °C
• Refractive Index: 1.591
• Boiling Point: 274.004 °C at 760 mmHg
• PKA: 4.18±0.20(Predicted)
• Flash Point: 119.514 °C
• PSA: 65.54000
• Density: 1.32 g/cm³
• LogP: 1.75470
• Storage Temp.: 2-8°C(protect from light)
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 142.00885060
• Heavy Atom Count: 9
• Complexity: 124

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-methylthiophene-3-carboxylicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CSC=C1C(=O)O

Technology Process of 4-Methylthiophene-3-carboxylic acid

There total 7 articles about 4-Methylthiophene-3-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: 87.0%

ethyl 4-methylthiophene-3-carboxylate → 4-methylthiophene-3-carboxylic acid (78071-30-4)

Guidance literature:

With water; sodium hydroxide; In methanol; at 20 ℃; for 2h;

Reference yield: 83.0%

→ 4-methylthiophene-3-carboxylic acid (78071-30-4)

Guidance literature:

Reference yield: 70.0%

3-bromo-4-methylthiophene (30318-99-1) + carbon dioxide (124-38-9,18923-20-1) → 4-methylthiophene-3-carboxylic acid (78071-30-4)

Guidance literature:

3-bromo-4-methylthiophene; With n-butyllithium; In tetrahydrofuran; hexane; at -78 ℃; for 0.5h;

carbon dioxide; In tetrahydrofuran; hexane; at -78 ℃; for 0.5h;

upstream raw materials:

3-iodo-4-methylthiophene

4-methylthiophene-3-carbonitrile

2-amino-4-methyl-thiophene-3-carboxylic acid ethyl ester

3-bromo-4-methylthiophene

Downstream raw materials:

(2,4-dimethylthiophen-3-yl)methanol

2,4-dimethylthiophene-3-carboxylic acid

Refernces

• 1、 -. "ACC INHIBITORS AND USES THEREOF". . . Retrieved 2014/12/09.