3-(Pentafluorothio)phenol

Base Information

• Chemical Name: 3-(Pentafluorothio)phenol
• CAS No.: 672-31-1
• Molecular Formula: C6H5F5OS
• Molecular Weight: 220.163
• Hs Code.: 2930909899
• European Community (EC) Number: 691-575-2
• DSSTox Substance ID: DTXSID10381317
• Nikkaji Number: J2.879.440A
• Wikidata: Q82172068
• Mol file: 672-31-1.mol

Synonyms:3-(Pentafluorothio)phenol;672-31-1;3-(PENTAFLUOROSULFANYL)PHENOL;3-Hydroxyphenylsulphur pentafluoride;3-(pentafluoro-lambda6-sulfanyl)phenol;3-(pentafluoro-lambda~6~-sulfanyl)phenol;3-(pentafluoro-$l^{6}-sulfanyl)phenol;3-Pentafluorosulfanylphenol;3-(Pentafluorosulfur)phenol;SCHEMBL1291131;DTXSID10381317;KVOACEHJTNSNBD-UHFFFAOYSA-N;3-Hydroxyphenylsulfur pentafluoride;3-Hydroxyphenylpentafluorosulfur(VI);BBL103919;MFCD03788515;STL557729;AKOS005254390;PS-11512;CS-0315684;FT-0651023;3-[pentakis(fluoranyl)-$l^{6}-sulfanyl]phenol;A835674;6-Oxo-2-(pentafluoro-|E6-sulfanyl)cyclohexa-2,4-dien-1-ylium

Chemical Property of 3-(Pentafluorothio)phenol

Chemical Property:

• Melting Point: 66.5 °C
• Boiling Point: 81.5 °C(Press: 3.0 Torr)
• PKA: 8.56±0.10(Predicted)
• PSA: 45.53000
• LogP: 4.04960
• XLogP3: 4.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 0
• Exact Mass: 219.99812676
• Heavy Atom Count: 13
• Complexity: 208

Purity/Quality:

99% ^*data from raw suppliers

3-(Pentafluorosulfanyl)phenol ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)S(F)(F)(F)(F)F)O
• Uses: 3-(Pentafluorosulfanyl)Phenol is used in preparation of Pyrimidine compounds for treatment and/or diagnosis of seizure.

Technology Process of 3-(Pentafluorothio)phenol

There total 5 articles about 3-(Pentafluorothio)phenol 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: 98.0%

1-methoxy-3-(pentafluorosulfanyl)benzene (1272542-23-0) → 3-hydroxy(pentafluorosulfanyl)benzene (672-31-1)

Guidance literature:

With octanol; potassium tert-butylate; In N,N-dimethyl-formamide; at 110 ℃; for 1h; Inert atmosphere;

DOI:10.1021/ol2001478

Reference yield:

3-pentafluorosulfuraniline (2993-22-8) → 3-hydroxy(pentafluorosulfanyl)benzene (672-31-1) + phenol (108-95-2,27073-41-2)

Guidance literature:

With Cu(NO₃)2; sodium nitrite; Cu₂O; In aqueous H₂SO₄; water;

Reference yield:

3-pentafluorosulfuraniline (2993-22-8) → 3-hydroxy(pentafluorosulfanyl)benzene (672-31-1)

Guidance literature:

With sulfuric acid; sodium nitrite; at 0 - 100 ℃;

DOI:10.2533/000942904777678172

upstream raw materials:

3-pentafluorosulfuraniline

3-nitrophenylsulfur pentafluoride

1-methoxy-3-(pentafluorosulfanyl)benzene

Downstream raw materials:

5-methanesulfonyl-2-methyl-4-(3-pentafluorosulfanyl-phenoxy)-benzoic acid methyl ester

3-(pentafluorosulfanyl)phenyl trifluoromethane-sulfonate

Refernces

• 1、 Beier, Petr,Pastyrikova, Tereza,Vida, Norbert,Iakobson, George. "SNAr reactions of nitro-(pentafluorosulfanyl)benzenes to generate SF5 aryl ethers and sulfides". supporting information; experimental part. p. 1466 - 1469. Retrieved 2011/06/09.
• 2、 -. "Pentafluorosulfanylphenyl-substituted benzoylguanidines, method for the production thereof, their use as a medicament or diagnostic agent, and a medicament containing these compounds". . . Retrieved 2008/06/13.