2,4-Difluorobenzenethiol

Base Information

• Chemical Name: 2,4-Difluorobenzenethiol
• CAS No.: 1996-44-7
• Molecular Formula: C6H4F2S
• Molecular Weight: 146.161
• Hs Code.: 29309090
• European Community (EC) Number: 626-557-5
• DSSTox Substance ID: DTXSID70371815
• Nikkaji Number: J2.046.853J
• Wikidata: Q72462473
• Mol file: 1996-44-7.mol

Synonyms:2,4-Difluorothiophenol;2,4-Difluorobenzenethiol;1996-44-7;2,4-difluorobenzene-1-thiol;Benzenethiol, 2,4-difluoro-;2,4-Difluoro thiophenol;MFCD00203477;2,4-Difluorothiophenol (technical);2,4-difluoro-benzenethiol;SCHEMBL414404;2,4-Difluorothiophenol, 97%;DTXSID70371815;BICHBFCGCJNCAT-UHFFFAOYSA-N;AMY25605;AKOS005254923;CS-W018232;FS-3894;BENZYLN-(2-HYDROXYETHYL)CARBAMATE;D3342;FT-0610112;EN300-13700;J-507210

Chemical Property of 2,4-Difluorobenzenethiol

Chemical Property:

• Appearance/Colour: Clear colourless liquid
• Vapor Pressure: 3.9mmHg at 25°C
• Refractive Index: n20/D 1.5235(lit.)
• Boiling Point: 155.5 °C at 760 mmHg
• PKA: 5.78±0.48(Predicted)
• Flash Point: 52.8 °C
• PSA: 38.80000
• Density: 1.323 g/cm³
• LogP: 2.25350
• Storage Temp.: Inert atmosphere,Room Temperature
• Sensitive.: Stench
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 146.00017763
• Heavy Atom Count: 9
• Complexity: 97.1

Purity/Quality:

99% ^*data from raw suppliers

2,4-Difluorobenzenethiol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi, F, F+
• Hazard Codes: Xi,F,F+
• Statements: 10-36/37/38
• Safety Statements: 16-26-36-36/37/39-23

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC(=C(C=C1F)F)S

Technology Process of 2,4-Difluorobenzenethiol

There total 4 articles about 2,4-Difluorobenzenethiol 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: 95.0%

S-(2,4-difluorophenyl)dimethylthiocarbamate (170456-60-7) → 2,4-difluorothiophenol (1996-44-7)

Guidance literature:

With sodium methylate; In methanol; for 1h; Heating;

DOI:10.1080/00397919508011826

Reference yield:

2,4-difluorophenol (367-27-1) → 2,4-difluorothiophenol (1996-44-7)

Guidance literature:

Multi-step reaction with 3 steps

1: 1.) NaH / 1.) DMF, 1 h, 2.) DMF, RT, 18 h

2: 60 percent / Dowtherm A, K₂CO₃ / 2 h / 258 °C

3: 95 percent / NaOMe / methanol / 1 h / Heating

With diphenyl ether-biphenyl eutectic; sodium methylate; sodium hydride; potassium carbonate; In methanol;

DOI:10.1080/00397919508011826

Reference yield:

O-(2,4-difluorophenyl)dimethylthiocarbamate (170456-59-4) → 2,4-difluorothiophenol (1996-44-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 60 percent / Dowtherm A, K₂CO₃ / 2 h / 258 °C

2: 95 percent / NaOMe / methanol / 1 h / Heating

With diphenyl ether-biphenyl eutectic; sodium methylate; potassium carbonate; In methanol;

DOI:10.1080/00397919508011826

upstream raw materials:

2,4-difluorophenylamine

S-(2,4-difluorophenyl)dimethylthiocarbamate

2,4-difluorophenol

O-(2,4-difluorophenyl)dimethylthiocarbamate

Downstream raw materials:

6-<(2,4-difluorophenyl)thio>-5-nitro-1-indanone ethylene ketal

3-(2,4-difluorophenylsulfanyl)-6-methanesulfonyl-1H-indole-2-carboxylic acid methyl ester

α-(2,6-dichlorophenyl)-α-[6-(2,4-difluorophenylthio)-3-pyridazinyl]acetonitrile

Refernces