3-CHLORO-4-FLUOROTHIOPHENOL

Base Information

• Chemical Name: 3-CHLORO-4-FLUOROTHIOPHENOL
• CAS No.: 60811-23-6
• Molecular Formula: C6H4 Cl F S
• Molecular Weight: 162.615
• Hs Code.: 2930909090
• European Community (EC) Number: 670-861-0
• DSSTox Substance ID: DTXSID00370154
• Wikidata: Q72451556
• Mol file: 60811-23-6.mol

Synonyms:3-Chloro-4-fluorobenzenethiol;3-Chloro-4-fluorothiophenol

Chemical Property of 3-CHLORO-4-FLUOROTHIOPHENOL

Chemical Property:

• Appearance/Colour: clear colorless to light yellow liquid
• Vapor Pressure: 0.297mmHg at 25°C
• Refractive Index: 1.5705-1.5735
• Boiling Point: 70 °C (2 mmHg)
• PKA: 5.63±0.10(Predicted)
• Flash Point: 80.3 °C
• PSA: 38.80000
• Density: 1.375±0.06 g/cm3 (20 ºC 760 Torr)
• LogP: 2.76780
• Sensitive.: Stench
• Solubility.: Sparingly Soluble (0.014 g/L) (25°C).
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 161.9706272
• Heavy Atom Count: 9
• Complexity: 99.1

Purity/Quality:

99% ^*data from raw suppliers

3-Chloro-4-fluorothiophenol 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn,Xi
• Statements: 36/37/38-20/21/22-22
• Safety Statements: 36/37/39-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1S)Cl)F

Technology Process of 3-CHLORO-4-FLUOROTHIOPHENOL

There total 1 articles about 3-CHLORO-4-FLUOROTHIOPHENOL 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:

→ 3-chloro-4-fluoro-benzenethiol (60811-23-6)

Guidance literature:

Reference yield: 92.0%

3-chloro-4-fluoro-benzenethiol (60811-23-6) → 4-fluoro-3-chlorobenzenesulfonyl chloride (91170-93-3)

Guidance literature:

With Oxone; potassium chloride; In water; at 20 ℃; for 0.25h;

DOI:10.1039/c4gc00246f

Reference yield: 86.0%

3-chloro-4-fluoro-benzenethiol (60811-23-6) + 4-chloro-6-nitro-3-quinolinecarbonitrile (214470-37-8) → 4-(3-chloro-4-fluoro-phenylsulfanyl)-6-nitro-quinoline-3-carbonitrile (928779-55-9)

Guidance literature:

In N,N-dimethyl-formamide; at 20 ℃; for 12h;

DOI:10.1016/j.bmcl.2006.08.102

Downstream raw materials:

4-(3-chloro-4-fluoro-phenylsulfanyl)-6-nitro-quinoline-3-carbonitrile

(3-chloro-4-fluorophenyl)(methyl)sulfane

2-{[(3-chloro-4-fluorophenyl)thio]methyl}pyridine

C₁₃H₉ClF₂S

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