(4-Cyanophenyl)methanesulfonyl chloride

Base Information

• Chemical Name: (4-Cyanophenyl)methanesulfonyl chloride
• CAS No.: 56105-99-8
• Molecular Formula: C8H6 Cl N O2 S
• Molecular Weight: 215.66
• Hs Code.: 2926909090
• European Community (EC) Number: 689-747-7
• DSSTox Substance ID: DTXSID20573165
• Nikkaji Number: J3.200.326E
• Wikidata: Q82461762
• Mol file: 56105-99-8.mol

Synonyms:(4-cyanophenyl)methanesulfonyl chloride;56105-99-8;(4-Cyanophenyl)methanesulfonylchloride;4-Cyanobenzylsulfonyl chloride;MFCD07690517;4-cyanobenzylsulphonyl chloride;SCHEMBL1500786;DTXSID20573165;UKKQISHRHXSEGI-UHFFFAOYSA-N;GEO-03057;AKOS000118423;s10027;(4-cyano-phenyl)methanesulfonyl chloride;(4-cyano-phenyl)-methanesulfonyl chloride;1-(4-cyanophenyl)methanesulfonyl chloride;AM100957;BP-10553;4-Cyanobenzenemethanesulphonic acid chloride;CS-0213100;EN300-15346;(4-cyanophenyl)methanesulfonyl chloride, AldrichCPR;J-501395;Z132909014

Chemical Property of (4-Cyanophenyl)methanesulfonyl chloride

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 99.5 °C
• Boiling Point: 376.225°C at 760 mmHg
• Flash Point: 181.335°C
• PSA: 66.31000
• Density: 1.459g/cm³
• LogP: 2.70768
• Storage Temp.: 2-8°C
• Solubility.: DMSO (Slightly), Tetrahydronfuran (Very Slightly, Heated)
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 214.9807773
• Heavy Atom Count: 13
• Complexity: 303

Purity/Quality:

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

(4-Cyanophenyl)methanesulfonylChloride ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1CS(=O)(=O)Cl)C#N

Technology Process of (4-Cyanophenyl)methanesulfonyl chloride

There total 9 articles about (4-Cyanophenyl)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: 100.0%

→ (4-cyano-phenyl)-methanesulfonyl chloride (56105-99-8)

Guidance literature:

Reference yield: 96.0%

sodium (4-cyanophenyl)methanesulfonate (56105-98-7) → (4-cyano-phenyl)-methanesulfonyl chloride (56105-99-8)

Guidance literature:

With phosphorus pentachloride; In dichloromethane; at 0 - 20 ℃; for 16h;

Reference yield: 90.0%

S-(4-cyano-benzyl)-isothiourea; hydrochloride → (4-cyano-phenyl)-methanesulfonyl chloride (56105-99-8)

Guidance literature:

With tert-butylhypochlorite; In water; acetonitrile; at 0 - 20 ℃;

DOI:10.1055/s-0034-1381024

upstream raw materials:

thiourea

4-cyanobenzyl chloride

sodium (4-cyanophenyl)methanesulfonate

4-cyanobenzyl bromide

Downstream raw materials:

methyl 4-{2-[5-chloro-2-(2-{[(4-cyanobenzyl)sulfonyl]amino}ethyl)-1-(diphenylmethyl)-1H-indol-3-yl]ethoxy}benzoate

1-(4-cyanophenyl)-3-(4-methoxyphenyl)-2-thia-3-azabicyclo[3.1.0]hexane 2,2-dioxide

N-allyl-1-(4-cyanophenyl)-N-(4-methoxyphenyl)methanesulfonamide

1-(4-cyanophenyl)-N-(4-methoxyphenyl)methanesulfonamide

Refernces

• 1、 Zhang, Yan,Wu, Xishan,Xue, Xiaoqian,Li, Chenchang,Wang, Junjian,Wang, Rui,Zhang, Cheng,Wang, Chao,Shi, Yudan,Zou, Lingjiao,Li, Qiu,Huang, Zenghong,Hao, Xiaojuan,Loomes, Kerry,Wu, Donghai,Chen, Hong-Wu,Xu, Jinxin,Xu, Yong. "Discovery and Characterization of XY101, a Potent, Selective, and Orally Bioavailable RORγInverse Agonist for Treatment of Castration-Resistant Prostate Cancer". . p. 4716 - 4730. Retrieved 2019/05/08.
• 2、 Qiu, Kui,Wang, Rennan. "Tert -Butyl Hypochlorite Mediated Oxidative Chlorination of S -Alkylisothiourea Salts: Synthesis of Sulfonyl Chlorides". . p. 3186 - 3190. Retrieved 2015/10/19.