Methyl 2-(methylthio)benzoate

Base Information

• Chemical Name: Methyl 2-(methylthio)benzoate
• CAS No.: 3704-28-7
• Molecular Formula: C9H10O2S
• Molecular Weight: 182.243
• Hs Code.: 2930909090
• European Community (EC) Number: 691-634-2
• NSC Number: 130740
• DSSTox Substance ID: DTXSID10299443
• Nikkaji Number: J47.065A
• Wikidata: Q63392392
• Mol file: 3704-28-7.mol

Synonyms:methyl 2-(methylthio)benzoate

Chemical Property of Methyl 2-(methylthio)benzoate

Chemical Property:

• Appearance/Colour: white to off-white powder
• Vapor Pressure: 0.00778mmHg at 25°C
• Melting Point: 66-69 °C(lit.)
• Refractive Index: 1.558
• Boiling Point: 268.2°Cat760mmHg
• Flash Point: 121.4°C
• PSA: 51.60000
• Density: 1.16g/cm³
• LogP: 2.19510
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• 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

Methyl2-(Methylthio)benzoate ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC=CC=C1SC

Technology Process of Methyl 2-(methylthio)benzoate

There total 42 articles about Methyl 2-(methylthio)benzoate 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: 94.0%

methanol (67-56-1) + 2-(methylthio)benzoic acid (3724-10-5) → methyl 2-(methylthio)benzoate (3704-28-7)

Guidance literature:

With thionyl chloride; for 16h; Reflux;

Reference yield: 94.0%

methyl 2-methylsulfinylbenzoate (4850-73-1,27089-30-1,38798-78-6,31419-25-7) → methyl 2-(methylthio)benzoate (3704-28-7)

Guidance literature:

With bis(N,N-dimethylformamide)dichloridodioxidomolybdenum(VI); glycerol; In toluene; at 230 ℃; for 0.0833333h; Temperature; Time; Solvent; chemoselective reaction; Microwave irradiation; Green chemistry;

DOI:10.1039/c3gc36908k

Reference yield: 88.0%

diazomethane (186581-53-3,908094-01-9,334-88-3) + 3H-1,2-Benzodithiol-3-one 1,1-dioxide (66304-01-6) + 2-hydroxyethanethiol (60-24-2) → bis(2-hydroxyethyl) disulfide (1892-29-1) + methyl 2-(methylthio)benzoate (3704-28-7) + bis[2-(methoxycarbonyl)phenyl]disulfide (5459-63-2) + 2-(2'-hydroxyethyldithio)carboxymethylbenzene

Guidance literature:

3H-1,2-Benzodithiol-3-one 1,1-dioxide; 2-hydroxyethanethiol; With water; In acetonitrile; for 0.166667h;

diazomethane; In diethyl ether; at 24 ℃; for 0.0833333h; Further byproducts given;

DOI:10.1016/S0960-894X(00)00125-6

upstream raw materials:

diazomethane

Thiosalicylic acid

o-Carboxybenzenediazonium

2,2'-dithiobenzoic acid

Downstream raw materials:

2-(2-methylthiophenyl)propan-2-ol

thioindoxyl

1-isopropyl-2-methylsulfanyl-benzene

1-(1-methylethenyl)-2-(methylsulfanyl)benzene

Refernces

• 1、 -. "INDOLE DERIVATIVE USED AS CRTH2 INHIBITOR". Paragraph 0078; 0080. . Retrieved 2019/06/07.
• 2、 -. "Indole derivative serving as CRTH2 inhibitor". Paragraph 0088; 0091; 0092. . Retrieved 2018/05/16.