3-(Methylthio)phenylacetic acid

Base Information

• Chemical Name: 3-(Methylthio)phenylacetic acid
• CAS No.: 18698-73-2
• Molecular Formula: C9H10 O2 S
• Molecular Weight: 182.243
• Hs Code.: 2930909899
• DSSTox Substance ID: DTXSID50372082
• Nikkaji Number: J487.386F
• Wikidata: Q82159666
• Mol file: 18698-73-2.mol

Synonyms:18698-73-2;2-(3-(Methylthio)phenyl)acetic acid;3-(Methylthio)phenylacetic acid;2-(3-methylsulfanylphenyl)acetic Acid;3-(Methylthio)phenyl acetic acid;Benzeneacetic acid, 3-(methylthio)-;3-methylthiophenylacetic acid;SCHEMBL46642;3-Methylthiobenzeneacetic acid;DTXSID50372082;AKYCOAMUNLESIH-UHFFFAOYSA-N;2-(3-(Methylthio)phenyl)aceticacid;MFCD03701554;2-[3-(methylsulfanyl)phenyl]acetic acid;AS-77320;FT-0705406;W18883;EN300-1139026;J-012022

Chemical Property of 3-(Methylthio)phenylacetic acid

Chemical Property:

• Vapor Pressure: 5.31E-05mmHg at 25°C
• Melting Point: 77-81 °C(lit.)
• Refractive Index: 1.596
• Boiling Point: 333.7°Cat760mmHg
• PKA: 4.19±0.10(Predicted)
• Flash Point: 155.6°C
• PSA: 62.60000
• Density: 1.23g/cm³
• LogP: 2.03560
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 182.04015073
• Heavy Atom Count: 12
• Complexity: 159

Purity/Quality:

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

3-(Methylthio)phenylacetic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-(Methylthio)phenylacetic acid

There total 3 articles about 3-(Methylthio)phenylacetic 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:

(3-amino-phenyl)-acetic acid methyl ester (52913-11-8) + potassium methanethiolate (26385-24-0) → phenylacetic acid (103-82-2) + [3-(methylthio)phenyl]acetic acid (18698-73-2)

Guidance literature:

With hydrogenchloride; sodium hydroxide; sodium nitrite; Yield given. Multistep reaction;

DOI:10.1021/jm00068a004

Reference yield:

(3-amino-phenyl)-acetic acid methyl ester (52913-11-8) + potassium methanethiolate (26385-24-0) → [3-(methylthio)phenyl]acetic acid (18698-73-2)

Guidance literature:

(3-amino-phenyl)-acetic acid methyl ester;

potassium methanethiolate;

Reference yield:

→ [3-(methylthio)phenyl]acetic acid (18698-73-2)

Guidance literature:

m-Mercaptophenyl-essigsaeure, Natriumsulfid, NaOH, Dimethylsulfat;

DOI:10.1021/ja01493a034

upstream raw materials:

(3-amino-phenyl)-acetic acid methyl ester

potassium methanethiolate

Downstream raw materials:

(3-Methylsulfanyl-phenyl)-acetyl chloride

1-[3-(methylsulfonyl)phenyl]methanamine

ethyl 4-{[({2-[({[3-(methylthio)phenyl]methyl}amino)carbonyl]-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-5-yl}methyl)oxy]methyl}benzoate