3-Fluorothiophenol

Base Information

• Chemical Name: 3-Fluorothiophenol
• CAS No.: 2557-77-9
• Molecular Formula: C6H5FS
• Molecular Weight: 128.17
• Hs Code.: 29309090
• European Community (EC) Number: 219-876-2
• DSSTox Substance ID: DTXSID10180261
• Nikkaji Number: J192.057J
• Wikidata: Q72477170
• Mol file: 2557-77-9.mol

Synonyms:3-Fluorothiophenol;2557-77-9;3-Fluorobenzenethiol;m-Fluorobenzenethiol;m-Fluorothiophenol;3-Fluoro thiophenol;Benzenethiol, 3-fluoro-;3-fluorobenzene-1-thiol;EINECS 219-876-2;1-Fluoro-3-mercaptobenzene;3-fluoro-thiophenol;MFCD00040227;3-fluoro benzenethiol;3-Fluoro-benzenethiol;3-Mercaptofluorobenzene;3 - Fluoro thiophenol;3-Fluorobenzenethiol #;3-Fluorothiophenol, 95%;SCHEMBL18976;DTXSID10180261;AKOS005207049;CS-W013467;PS-9159;F0422;FT-0615753;EN300-100319;J-512564

Chemical Property of 3-Fluorothiophenol

Chemical Property:

• Appearance/Colour: clear colorless to pale yellow liquid
• Vapor Pressure: 2.8mmHg at 25°C
• Refractive Index: 1.554
• Boiling Point: 162.7 °C at 760 mmHg
• PKA: 5.83±0.10(Predicted)
• Flash Point: 56.5 °C
• PSA: 38.80000
• Density: 1.206 g/cm³
• LogP: 2.11440
• Storage Temp.: Inert atmosphere,Room Temperature
• Sensitive.: Stench
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 128.00959950
• Heavy Atom Count: 8
• Complexity: 74.9

Purity/Quality:

99% ^*data from raw suppliers

3-Fluorobenzenethiol ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36-36/37/39-27

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)S)F
• Uses: 3-Fluorothiophenol was used in the synthesis of dibenzo[bc,fg]dithiapentalene.

Technology Process of 3-Fluorothiophenol

There total 11 articles about 3-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: 92.0%

1-Fluoro-3-iodobenzene (1121-86-4) → 3-fluorothiophenol (2557-77-9)

Guidance literature:

1-Fluoro-3-iodobenzene; With copper(l) iodide; potassium carbonate; sulfur; In N,N-dimethyl-formamide; at 90 ℃; for 8h; Inert atmosphere;

With sodium tetrahydroborate; In N,N-dimethyl-formamide; at 40 ℃; Inert atmosphere; Cooling with ice;

DOI:10.1021/ol902186d

Reference yield:

[Dimethylamino-(3-fluoro-phenylsulfanyl)-methylene]-dimethyl-ammonium; iodide → 3-fluorothiophenol (2557-77-9) + tetramethylurea (632-22-4)

Guidance literature:

at 20 ℃; Rate constant; pH=11;

DOI:10.1002/ardp.19873200304

Reference yield:

2-nitro-4-fluoroaniline (364-78-3) → 3-fluorothiophenol (2557-77-9)

Guidance literature:

Multi-step reaction with 4 steps

1: 1) NaNO₂, H₂SO₄ / 1) water, 2 h, 25-60 deg C, 2) 1 h reflux

2: 20 percent / H₂ / Raney Ni / ethanol / 48 h / Ambient temperature

3: 1) NaNO₂, HCl / 1) water, 0 deg C, 30 min, 2) water, addition at 70-75 deg C, then r.t.

4: 1) KOH, 2) Zn, HCl / 1) ethanol, 10 h, reflux, 2) water, 10 deg C, 30-40 min.

With hydrogenchloride; potassium hydroxide; sulfuric acid; hydrogen; zinc; sodium nitrite; nickel; In ethanol;

upstream raw materials:

3-fluorophenyl ethyl xanthate

3-chlorofluorobenzene

2-[(3-fluorophenyl)sulfanyl]acetic acid

3-fluorobromobenzene

Downstream raw materials:

3-fluorobenzene-1-sulfonyl chloride

6-(3-Fluoro-phenylsulfanyl)-3,4-dihydro-2H-naphthalen-1-one

8-Fluoro-6-(3-fluoro-phenylsulfanyl)-3,4-dihydro-2H-naphthalen-1-one

3-(3-fluorophenylthio)-5-methyl[1,2,4]triazine

Refernces

• 1、 Kabilan,Girija,Rajagopal. "Oxidative cleavage of S-Arylmercaptoacetic acids by pyridinium chlorochromate: Kinetic and correlation analysis". . p. 683 - 688. Retrieved 2007/10/03.
• 2、 Tait,Parenti,Di Bella,Bondi,Quaglio. "S-Aryl(tetramethyl)isothiouronium salts as potential antimicrobial agents, II". . p. 203 - 210. Retrieved 2007/10/02.