(3-methylphenyl)methanesulfonyl Chloride

Base Information

• Chemical Name: (3-methylphenyl)methanesulfonyl Chloride
• CAS No.: 53531-68-3
• Molecular Formula: C8H9ClO2S
• Molecular Weight: 204.677
• Hs Code.: 2904909090
• European Community (EC) Number: 673-805-3
• DSSTox Substance ID: DTXSID60375281
• Wikidata: Q82163811
• Mol file: 53531-68-3.mol

Synonyms:(3-methylphenyl)methanesulfonyl Chloride;53531-68-3;m-tolylmethanesulfonyl chloride;m-Tolyl-methanesulfonyl chloride;m-tolyl methanesulfonyl chloride;m-tolylmethanesulfonylchloride;MFCD04117457;F3308-2771;SCHEMBL1714793;DTXSID60375281;ICTNKQWSHVQWGK-UHFFFAOYSA-N;3-N-Fmoc-amino-piperidinehydrochloride;AKOS000128457;FS-5172;A7786;CS-0187531;FT-0640170;EN300-52235;F20095;(3-methylphenyl)methanesulfonyl chloride, AldrichCPR;Z271034376

Chemical Property of (3-methylphenyl)methanesulfonyl Chloride

Chemical Property:

• Vapor Pressure: 0.00156mmHg at 25°C
• Melting Point: 48 °C
• Boiling Point: 304.5oC at 760 mmHg
• Flash Point: 138oC
• PSA: 42.52000
• Density: 1.325g/cm3
• LogP: 3.14440
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 204.0011784
• Heavy Atom Count: 12
• Complexity: 230

Purity/Quality:

98%Min ^*data from raw suppliers

(3-Methylphenyl)methanesulfonylChloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC=C1)CS(=O)(=O)Cl

Technology Process of (3-methylphenyl)methanesulfonyl Chloride

There total 5 articles about (3-methylphenyl)methanesulfonyl 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:

2-(3-Methyl-benzyl)-isothiourea; hydrochloride → (3-methylphenyl)methanesulfonyl chloride (53531-68-3)

Guidance literature:

With hydrogenchloride; N-chloro-succinimide; In water; acetonitrile; at 0 - 20 ℃; for 0.5h;

DOI:10.1016/j.ejmech.2020.112470

Reference yield:

1-chloromethyl-3-methyl-benzene (620-19-9) → (3-methylphenyl)methanesulfonyl chloride (53531-68-3)

Guidance literature:

With phosphorus pentachloride; sodium sulfite; trichlorophosphate; Aliquat 336; Multistep reaction; 1.) 100 deg C; 2.) 0 deg C;

DOI:10.1016/S0040-4039(01)81491-X

Reference yield:

Sodium 3-methylbenzylsulphonate → (3-methylphenyl)methanesulfonyl chloride (53531-68-3)

Guidance literature:

With phosphorus pentachloride;

DOI:10.1002/jhet.5570230620

upstream raw materials:

1-chloromethyl-3-methyl-benzene

Refernces

• 1、 Bhowmick, Suman,Guin, Srimanta,Kumar Singh, Vikas,Maiti, Debabrata,Paton, Robert S.,Porey, Sandip,Zhang, Xinglong. "Alkyne Linchpin Strategy for Drug:Pharmacophore Conjugation: Experimental and Computational Realization of a Meta-Selective Inverse Sonogashira Coupling". supporting information. p. 3762 - 3774. Retrieved 2020/03/10.
• 2、 Bera, Milan,Agasti, Soumitra,Chowdhury, Rajdip,Mondal, Rahul,Pal, Debasis,Maiti, Debabrata. "Rhodium-Catalyzed meta-C?H Functionalization of Arenes". supporting information. p. 5272 - 5276. Retrieved 2017/04/27.