4-(Methylthio)benzoic acid

Base Information

• Chemical Name: 4-(Methylthio)benzoic acid
• CAS No.: 13205-48-6
• Molecular Formula: C8H8O2S
• Molecular Weight: 168.216
• Hs Code.: 29309090
• European Community (EC) Number: 236-171-5
• NSC Number: 400301
• UNII: Q4SWG87DXN
• DSSTox Substance ID: DTXSID80157324
• Nikkaji Number: J124.158C
• Wikidata: Q15726103
• ChEMBL ID: CHEMBL99816
• Mol file: 13205-48-6.mol

Synonyms:4-(methylthio)benzoic acid;4-MTB

Chemical Property of 4-(Methylthio)benzoic acid

Chemical Property:

• Appearance/Colour: light yellow to beige crystalline powder
• Vapor Pressure: 0.000145mmHg at 25°C
• Melting Point: 192-196 °C(lit.)
• Boiling Point: 319 °C at 760 mmHg
• PKA: 4.28±0.10(Predicted)
• Flash Point: 146.7 °C
• PSA: 62.60000
• Density: 1.28 g/cm³
• LogP: 2.10670
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 168.02450067
• Heavy Atom Count: 11
• Complexity: 139

Purity/Quality:

99% ^*data from raw suppliers

4-(Methylthio)benzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 36/37/38-22
• Safety Statements: 22-24/25-37/39-26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CSC1=CC=C(C=C1)C(=O)O

Technology Process of 4-(Methylthio)benzoic acid

There total 43 articles about 4-(Methylthio)benzoic 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: 98.0%

4-(Methylthio)benzaldehyde (3446-89-7) → 4-(methylthio)benzoic acid (13205-48-6,562836-64-0)

Guidance literature:

With tert.-butylhydroperoxide; sodium hydroxide; (CTA)2SO₄; at 20 ℃; for 20h;

DOI:10.1080/00397919408010580

Reference yield: 97.0%

→ 4-(methylthio)benzoic acid (13205-48-6,562836-64-0) + 4-methylsulfonylbenzoic acid (4052-30-6)

Guidance literature:

Reference yield: 95.0%

4-(methylthio)benzyl alcohol (3446-90-0) → 4-(methylthio)benzoic acid (13205-48-6,562836-64-0)

Guidance literature:

With diethylene glycol dimethyl ether; at 70 ℃; for 0.5h; Sonication;

upstream raw materials:

n-butyllithium

diethyl ether

(4-bromophenyl)thioanisole

4-methylthiobenzophenone

Downstream raw materials:

methyl 4-(methylthio)benzoate

4-(methylthio)benzyl alcohol

4-(methylthio)benzoyl chloride

4-(methylsulfinyl)benzoic acid