3-(Benzoylthio)-2-methylpropanoic acid

Base Information

• Chemical Name: 3-(Benzoylthio)-2-methylpropanoic acid
• CAS No.: 74431-50-8
• Molecular Formula: C11H12O3S
• Molecular Weight: 224.28
• Hs Code.: 2930909899
• European Community (EC) Number: 277-867-9
• DSSTox Substance ID: DTXSID701281676
• Mol file: 74431-50-8.mol

Synonyms:74431-50-8;3-(Benzoylthio)-2-methylpropanoic acid;3-(BENZOYLTHIO)-2-METHYLPROPIONIC ACID;3-(Benzoylsulfanyl)-2-methylpropanoic acid;3-benzoylsulfanyl-2-methylpropanoic acid;3-Benzoylthio-2-methylpropanoic acid;EINECS 277-867-9;(1)-3-(Benzoylthio)-2-methylpropionic acid;C11H12O3S;3-(benzoylthio)-2-methylpropionicacid;3-(Benzoylthio)-2-methylpropanoicacid;SCHEMBL1356206;DTXSID701281676;ZCA43150;3-benzoylthio-2-methylpropionic acid;MFCD09864827;3-benzoylthio-2-methyl-propionic acid;AKOS005073773;SB47210;SS-2940;O-TOLYL-PHOSPHONICACIDDIETHYLESTER;112GI003;CS-0154034;FT-0645371;FT-0662615;(+-)-3-(benzoylthio)-2-methylpropionic acid;3-(Benzoylsulfanyl)-2-methylpropanoic acid #;C76375;A838130;J-510805;3-benzoylsulfanyl-2-methyl-propanoic acid

Chemical Property of 3-(Benzoylthio)-2-methylpropanoic acid

Chemical Property:

• Boiling Point: 367.5 °C at 760 mmHg
• PKA: 4.20±0.10(Predicted)
• Flash Point: 176 °C
• PSA: 79.67000
• Density: 1.249 g/cm³
• LogP: 2.28070
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 224.05071541
• Heavy Atom Count: 15
• Complexity: 234

Purity/Quality:

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

3-(Benzoylthio)-2-methylpropanoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CSC(=O)C1=CC=CC=C1)C(=O)O

Technology Process of 3-(Benzoylthio)-2-methylpropanoic acid

There total 3 articles about 3-(Benzoylthio)-2-methylpropanoic 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: 83.2%

→ (D)-3-(Benzoylthio)-2-methylpropanoic acid (74431-50-8)

Guidance literature:

Reference yield: 51.4%

→ (-)-3-benzoylthio-2-methylpropanoic acid, (+)-dehydroabietylamine salt + (D)-3-(Benzoylthio)-2-methylpropanoic acid (74431-50-8)

Guidance literature:

Reference yield:

thiobenzoic acid (98-91-9) + poly(methacrylic acid) (79-41-4,25087-26-7,50867-57-7) → (D)-3-(Benzoylthio)-2-methylpropanoic acid (74431-50-8)

Guidance literature:

DOI:10.1248/cpb.29.940

upstream raw materials:

thiobenzoic acid

poly(methacrylic acid)

Downstream raw materials:

(4R)-3-<(2S)-S-benzoyl-3-mercapto-2-methylpropanoyl>-4-thiazolidinecarboxylic acid

(2S)-3-(benzoylthio)-2-methylpropionic acid

(R)-3-Benzoylsulfanyl-2-methyl-propionic acid

(D)-3-(benzoylthio)-2-methylpropanoic acid chloride

Refernces

• 1、 -. "Resolution of 3-benzoylthio-2-methyl-propanoic acid with (+)-dehydroabietylamine". . . Retrieved 2008/06/13.
• 2、 Oya,Matsumoto,Takashina,Watanabe,Iwao. "Thiol compounds. II. Synthesis and antihypertensive activity of mercaptoacylamino acids". . p. 940 - 947. Retrieved 2007/10/02.