3-Methylthiophene-2-carboxylic acid

Base Information

• Chemical Name: 3-Methylthiophene-2-carboxylic acid
• CAS No.: 23806-24-8
• Molecular Formula: C6H6O2S
• Molecular Weight: 142.178
• Hs Code.: 29349990
• European Community (EC) Number: 245-894-5
• DSSTox Substance ID: DTXSID20178518
• Nikkaji Number: J150.052J
• Wikidata: Q27456145
• ChEMBL ID: CHEMBL4285249
• Mol file: 23806-24-8.mol

Synonyms:AC30341

Chemical Property of 3-Methylthiophene-2-carboxylic acid

Chemical Property:

• Appearance/Colour: white to light yellow crystal powder
• Vapor Pressure: 0.0027mmHg at 25°C
• Melting Point: 145-146 °C
• Refractive Index: 1.5300 (estimate)
• Boiling Point: 274.004 °C at 760 mmHg
• PKA: 3.68±0.10(Predicted)
• Flash Point: 119.514 °C
• PSA: 65.54000
• Density: 1.319 g/cm³
• LogP: 1.75470
• Storage Temp.: 2-8°C(protect from light)
• XLogP3: 1.8
• 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:

99% ^*data from raw suppliers

3-Methylthiophene-2-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-Methylthiophene-2-carboxylic acid

There total 27 articles about 3-Methylthiophene-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: 89.0%

4,4-dimethyl-2-(3-methyl-2-thyenyl)oxazoline (97759-75-6) → 3-methyl-2-thiophenecarboxylic acid (23806-24-8)

Guidance literature:

With potassium hydroxide; sodium hypochlorite; tetra-tert-butylammonium hydrogen sulfate; 1.) ethyl acetate, water, 20 deg C, 12 h, 2.) water, MeOH, 20 deg C, 12 h;

Reference yield: 83.0%

C5H2LiO2S(1-)*Li(1+) + methyl iodide (74-88-4) → 3-methyl-2-thiophenecarboxylic acid (23806-24-8)

Guidance literature:

at -78 ℃; for 5h;

DOI:10.1016/S0040-4039(00)98336-9

Reference yield: 25.0%

sodium persulfate + 3-Methylthiophene (616-44-4,84928-92-7) → 4-methylthiophene-2-carboxylic acid (14282-78-1,168902-34-9) + 3-methyl-2-thiophenecarboxylic acid (23806-24-8)

Guidance literature:

With carbon monoxide; palladium diacetate; In dichloromethane; acetic acid; ethyl acetate;

upstream raw materials:

3-methyl-2-thiophenecarboxaldehdye

2-acetyl-3-methylthiophene

1-(3-methyl-[2]thienyl)-propan-1-one

1-(3-methyl-[2]thienyl)-butan-1-one

Downstream raw materials:

methyl 3-methylthiophene-2-carboxylate

3-methylthenoyl chloride

3,5-dimethyl-2-thiophenecarboxylic acid

3-ethyl-2-thiophenecarboxylic acid