4-(5-Methylthiophen-2-yl)-4-oxobutanoic acid

Base Information

• Chemical Name: 4-(5-Methylthiophen-2-yl)-4-oxobutanoic acid
• CAS No.: 22988-52-9
• Molecular Formula: C₉H₁₀O₃S
• Molecular Weight: 198.243
• Hs Code.: 2934999090
• DSSTox Substance ID: DTXSID70368866
• Wikidata: Q82155730
• Mol file: 22988-52-9.mol

Synonyms:22988-52-9;4-(5-methylthiophen-2-yl)-4-oxobutanoic acid;4-(5-Methyl-2-thienyl)-4-oxobutyric acid;4-(5-Methyl-thiophen-2-yl)-4-oxo-butyric acid;2-Thiophenebutanoicacid, 5-methyl-g-oxo-;4-(5-methylthien-2-yl)-4-oxobutanoic acid;SCHEMBL279619;DTXSID70368866;HMS1697M05;XAA98852;AKOS000200729;NCGC00322361-01;CS-0225082;FT-0678775;4-(5-methylthiophen-2-yl)-4-oxobutanoicacid;EN300-12262;AB01317356-02;4-(5-METHYL-2-THIENYL)-4-OXOBUTYRICACID;J-513602;Z85918817;4-(5-methyl-2-thienyl)-4-oxobutyric acid, AldrichCPR

Chemical Property of 4-(5-Methylthiophen-2-yl)-4-oxobutanoic acid

Chemical Property:

• Vapor Pressure: 1.78E-07mmHg at 25°C
• Refractive Index: 1.565
• Boiling Point: 410.6 °C at 760 mmHg
• Flash Point: 202.1 °C
• PSA: 82.61000
• Density: 1.284 g/cm³
• LogP: 2.10400
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 198.03506535
• Heavy Atom Count: 13
• Complexity: 215

Purity/Quality:

98%min ^*data from raw suppliers

4-(5-methylthiophen-2-yl)-4-oxobutanoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(S1)C(=O)CCC(=O)O

Technology Process of 4-(5-Methylthiophen-2-yl)-4-oxobutanoic acid

There total 8 articles about 4-(5-Methylthiophen-2-yl)-4-oxobutanoic 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: 95.0%

2-Methylthiophene (554-14-3) + succinic acid anhydride (108-30-5) → 4-(5-methylthiophen-2-yl)-4-oxobutanoic acid (22988-52-9)

Guidance literature:

With aluminum (III) chloride; In dichloromethane; at 0 - 50 ℃; for 3h;

Reference yield: 9.5%

2-Methylthiophene (554-14-3) + succinoyl dichloride (543-20-4) → 4-(5-methylthiophen-2-yl)-4-oxobutanoic acid (22988-52-9) + 5,5-bis(5-methyl-2-thienyl)dihydrofuran-2(3H)-one (1289489-56-0) + 4,4-bis(5-methyl-2-thienyl)but-3-enoic acid (1289489-52-6)

Guidance literature:

With titanium tetrachloride; In dichloromethane; at 40 ℃; for 12h;

DOI:10.1007/s10593-011-0653-z

Reference yield: 7.3%

2-Methylthiophene (554-14-3) + succinoyl dichloride (543-20-4) → 4-(5-methylthiophen-2-yl)-4-oxobutanoic acid (22988-52-9) + 4,4-bis(5-methyl-2-thienyl)but-3-enoic acid (1289489-52-6) + 1,4-bis(5-methylthiophen-2-yl)butane-1,4-dione (212116-54-6)

Guidance literature:

With aluminum (III) chloride; In dichloromethane; at 20 ℃; for 72h;

DOI:10.1007/s10593-011-0653-z

upstream raw materials:

2-Methylthiophene

succinic acid anhydride

4-(5-methylthiophen-2-yl)-4-oxobutyric acid methyl ester

succinoyl dichloride

Downstream raw materials:

3-(5-methylthiophene-2-yl)propanoic acid

Refernces

• 1、 -. "DIRECT DYES AND COMPOSITION COMPRISING THE DYES". Page/Page column 28; 29. . Retrieved 2016/07/27.