5-Chloro-2-methylbenzenethiol

Base Information

• Chemical Name: 5-Chloro-2-methylbenzenethiol
• CAS No.: 18858-06-5
• Molecular Formula: C7H7ClS
• Molecular Weight: 158.652
• Hs Code.: 2930909090
• European Community (EC) Number: 675-624-5
• NSC Number: 123874,89851
• DSSTox Substance ID: DTXSID90293489
• Nikkaji Number: J1.252.679B
• Wikidata: Q72455377
• Mol file: 18858-06-5.mol

Synonyms:5-Chloro-2-methylthiophenol;18858-06-5;5-chloro-2-methylbenzenethiol;5-Chloro-2-methyl thiophenol;5-chloro-2-methylbenzene-1-thiol;NSC89851;o-Toluenethiol, 5-chloro-;2-methyl-5-chlorothiophenol;3-chloro-6-methylthiophenol;2-Methyl-5-chlorobenzenethiol;SCHEMBL3133477;DTXSID90293489;5-chloranyl-2-methyl-benzenethiol;Benzenethiol, 5-chloro-2-methyl-;MFCD08062429;NSC 89851;NSC-89851;NSC123874;AKOS005073190;KB-0734;NSC 123874;NSC-123874;5-chloro-2-methylthiophenol, AldrichCPR;CS-0328433;FT-0653607;A813248;J-012155;J-517323;1,2,3,4-CYCLOPENTANETETRACARBOXYLICDIANHYDRIDE;5087-20-7

Chemical Property of 5-Chloro-2-methylbenzenethiol

Chemical Property:

• Appearance/Colour: Colorless to light yellow liquid
• Vapor Pressure: 0.107mmHg at 25°C
• Refractive Index: 1.593
• Boiling Point: 229.1 ºC at 760 mmHg 140℃(0.95MPa)
• PKA: 6.05±0.48(Predicted)
• Flash Point: 89.4 ºC
• PSA: 38.80000
• Density: 1.217 g/cm³
• LogP: 2.93710
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 157.9956991
• Heavy Atom Count: 9
• Complexity: 94.9

Purity/Quality:

98% or more ^*data from raw suppliers

5-Chloro-2-methylthiophenol ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi,Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C=C(C=C1)Cl)S

Technology Process of 5-Chloro-2-methylbenzenethiol

There total 4 articles about 5-Chloro-2-methylbenzenethiol 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: 65.0%

5-chloro-2-methyl-benzene-sulfonyl chloride (34981-38-9) → 5-chloro-2-methylthiophenol (18858-06-5)

Guidance literature:

With potassium formate; at 200 ℃; for 7h; neat (no solvent);

DOI:10.1080/00397911.2011.559317

Reference yield:

5-chloro-2-methyl-benzenamine (95-79-4) → 5-chloro-2-methylthiophenol (18858-06-5)

Guidance literature:

With sulfuric acid; sodium nitrite; Behandeln des Reaktionsgemisches mit SO₂ und Kupfer-Pulver und Erwaermen des danach erhaltenen Reaktionsprodukts mit Zinn und wss. HCl;

DOI:10.1021/ja01137a017

Reference yield:

5-chloro-2-methyl-benzenamine (95-79-4) → 5-chloro-2-methylthiophenol (18858-06-5)

Guidance literature:

With hydrogenchloride; sodium nitrite; Eintragen des Reaktionsgemisches in eine wss. Loesung von Kalium-<O-aethyl-dithiocarbonat> und Erwaermen des danach erhaltenen Reaktionsprodukts mit aethanol. KOH;

DOI:10.1021/ja01137a017

upstream raw materials:

5-chloro-2-methyl-benzene-sulfonyl chloride

5-chloro-2-methyl-benzenamine

Downstream raw materials:

Methyl 5-nitro-2-<(5-chloro-2-methylphenyl)thio>-3-thiophenecarboxylate

ethyl 2-acetylamino-5-<(2-methyl-5-chlorophenyl)thio>thiazole-4-carboxylate

5-Chlor-2-methyl-phenylsulfenylchlorid

lucanthone

Refernces

• 1、 Reddy, D. Bhaskar,Balaji, T.,Reddy, B. Venkataramana. "SYNTHESIS AND CONFIGURATIONAL STUDIES OF ARYL CYCLOPROPYL SULFONES". . p. 297 - 306. Retrieved 2007/10/02.