4-(Methylthio)benzyl chloride

Base Information

• Chemical Name: 4-(Methylthio)benzyl chloride
• CAS No.: 874-87-3
• Molecular Formula: C8H9ClS
• Molecular Weight: 172.678
• Hs Code.: 2930909090
• European Community (EC) Number: 212-870-0
• DSSTox Substance ID: DTXSID30236330
• Nikkaji Number: J195.160B
• Wikidata: Q72491380
• Mol file: 874-87-3.mol

Synonyms:4-(Methylthio)benzyl chloride;874-87-3;4-(Methylthio)BenzylChloride;1-(chloromethyl)-4-methylsulfanylbenzene;1-(Chloromethyl)-4-(methylthio)benzene;P-(METHYLTHIO)BENZYL CHLORIDE;4-methylthiobenzyl chloride;(4-(chloromethyl)phenyl)(methyl)sulfane;Benzene, 1-(chloromethyl)-4-(methylthio)-;EINECS 212-870-0;4-(Chloromethyl)thioanisole;4-Chloromethyl;4-chloromethylthioanisole;1-(chloromethyl)-4-(methylsulfanyl)benzene;p-methylthiobenzyl chloride;4-methylthio-benzyl chloride;4-Methylmercaptobenzyl chloride;SCHEMBL1006499;(4-methylthiophenyl)chloromethane;DTXSID30236330;MFCD00270118;1-Chloromethyl-4-(methylthio)benzene;4-(Methylthio)benzyl chloride, 97%;1-Chloromethyl-4-methylsulfanylbenzene;AKOS001083823;AB05549;FS-4564;1-chloromethyl-4-(methylsulfanyl)benzene;CS-0356590;FT-0676427;EN300-09855;H10874;J-523862;Z56347089;P-(Methyltho)benzyl chlorde (stablzed wth calcum carbonate)

Chemical Property of 4-(Methylthio)benzyl chloride

Chemical Property:

• Vapor Pressure: 0.0179mmHg at 25°C
• Refractive Index: n20/D 1.6020(lit.)
• Boiling Point: 262.3 °C at 760 mmHg
• Flash Point: 110.5 °C
• PSA: 25.30000
• Density: 1.16 g/cm³
• LogP: 3.14730
• Storage Temp.: 2-8°C
• Sensitive.: Moisture Sensitive
• Water Solubility.: It hydrolyzes in water.
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 172.0113492
• Heavy Atom Count: 10
• Complexity: 87.3

Purity/Quality:

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

4-(Methylthio)benzylChloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s): C,Xi
• Hazard Codes: C,Xi
• Statements: 34
• Safety Statements: 26-36/37/39-45

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CSC1=CC=C(C=C1)CCl
• Uses: 4-(Methylthio)benzyl chloride is used as pharmaceutical intermediate.

Technology Process of 4-(Methylthio)benzyl chloride

There total 9 articles about 4-(Methylthio)benzyl chloride 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: 97.0%

4-(methylthio)benzyl alcohol (3446-90-0) → 1-(chloromethyl)-4-methylthiobenzene (874-87-3)

Guidance literature:

With thionyl chloride; In toluene; at 20 ℃; for 0.5h;

DOI:10.1016/j.bmc.2004.01.012

Reference yield: 95.0%

→ 1-(chloromethyl)-4-methylthiobenzene (874-87-3)

Guidance literature:

Reference yield: 76.0%

4-(methylthio)benzyl alcohol (3446-90-0) + benzoyl chloride (98-88-4) → 1-(chloromethyl)-4-methylthiobenzene (874-87-3) + 4-methylthiobenzyl benzoate (38612-08-7)

Guidance literature:

With racemic methyl phenyl sulfoxide; In acetonitrile; at 20 ℃; for 17.5h; Sealed tube;

DOI:10.1002/ejoc.201800907

upstream raw materials:

4-(methylthio)benzyl alcohol

methyl-phenyl-thioether

chloromethyl methyl ether

Dimethoxymethane

Downstream raw materials:

C₂₀H₁₈O₂S

3-chloropropyl p-(methylthio)benzyl sulfide

benzyl chloride

C₈H₉S⁽¹⁺⁾

Refernces

• 1、 Denegri, Bernard,Mati?, Mirela,Va?ko, Monika. "Mechanism of solvolysis of substituted benzyl chlorides in aqueous ethanol". supporting information. . Retrieved 2021/11/22.
• 2、 -. "Photo film derivative and its preparation and use". Paragraph 0071; 0073; 0074; 0075. . Retrieved 2017/08/25.