4-Chlorothioanisole

Base Information

• Chemical Name: 4-Chlorothioanisole
• CAS No.: 123-09-1
• Molecular Formula: C7H7 Cl S
• Molecular Weight: 158.652
• Hs Code.: 29309090
• European Community (EC) Number: 204-600-5
• NSC Number: 72090
• UNII: 031E43FWKK
• DSSTox Substance ID: DTXSID8023973
• Nikkaji Number: J31.963E
• Wikidata: Q27231568
• ChEMBL ID: CHEMBL1898714
• Mol file: 123-09-1.mol

Synonyms:4-chlorophenyl methyl sulfide;CPMS;para-chlorophenyl methyl sulfide

Chemical Property of 4-Chlorothioanisole

Chemical Property:

• Appearance/Colour: White crystalline power
• Melting Point: 18-19 °C
• Refractive Index: n20/D 1.598(lit.)
• Boiling Point: 222.4°Cat760mmHg
• Flash Point: 90°C
• PSA: 25.30000
• Density: 1.22
• LogP: 3.06190
• Sensitive.: Stench
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 157.9956991
• Heavy Atom Count: 9
• Complexity: 77

Purity/Quality:

98% ^*data from raw suppliers

4-Chlorothioanisole >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn,Xi
• Statements: 22-R22
• Safety Statements: 23-26-36/37/39-S36/37/39-S26-S23

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Sulfur Compounds
• Canonical SMILES: CSC1=CC=C(C=C1)Cl

Technology Process of 4-Chlorothioanisole

There total 91 articles about 4-Chlorothioanisole 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: 96.0%

S-(4-chlorophenyl)-S-methyl-N-(4-tosyl)sulfilimine (24702-28-1,38227-93-9,386737-36-6) → 4-chlorophenyl methyl sulfide (123-09-1)

Guidance literature:

With lithium aluminium tetrahydride; In diethyl ether; at 20 ℃; for 2h;

DOI:10.1016/S0040-4039(01)80367-1

Reference yield: 96.0%

p-Chlorothiophenol (106-54-7) + dimethyl sulfate (77-78-1) → 4-chlorophenyl methyl sulfide (123-09-1)

Guidance literature:

Reference yield: 95.0%

methyl 4-chlorophenyl sulfoxide (934-73-6) → 4-chlorophenyl methyl sulfide (123-09-1)

Guidance literature:

With thionyl chloride; triphenylphosphine; In tetrahydrofuran; at 20 ℃; for 3h; Inert atmosphere;

DOI:10.1021/jo4008157

upstream raw materials:

p-Chlorothiophenol

para-dichlorobenzene

methylthiol

sodium thiomethoxide

Downstream raw materials:

(5-chloro-2-mercapto-phenyl)-[2]thienyl ketone

(4-chlorophenylthio)acetic acid

(5-chloro-2-methylsulfanyl-phenyl)-[1]naphthyl ketone

(5-chloro-2-methylsulfanyl-phenyl)-[2]naphthyl ketone

Refernces

• 1、 Tang, Ri-Yuan,Zhong, Ping,Lin, Qiu-Lian. "One-pot synthesis of sulfides by reaction of disulfides with alkyl halides in the presence of sodium dithionite". . p. 167 - 174. Retrieved 2007.
• 2、 -. "PROTEIN-MACROMOLECULE CONJUGATES AND METHODS OF USE THEREOF". Paragraph 0394; 0395. . Retrieved 2021/04/10.
• 3、 Huang, Dayun,Wu, Xiangmei. "t-BuOK-promoted methylthiolation of aryl fluorides with dimethyldisulfide under transition-metal-free and mild conditions". . . Retrieved 2021/03/24.