4-(Pentafluorosulfanyl)benzoic acid

Base Information

• Chemical Name: 4-(Pentafluorosulfanyl)benzoic acid
• CAS No.: 832-32-6
• Molecular Formula: C7H5F5O2S
• Molecular Weight: 248.174
• Hs Code.: 2930909899
• European Community (EC) Number: 807-682-6
• DSSTox Substance ID: DTXSID20381323
• Nikkaji Number: J2.774.197E
• Wikidata: Q82172083
• Mol file: 832-32-6.mol

Synonyms:832-32-6;4-(Pentafluorothio)benzoic acid;4-(Pentafluorosulfanyl)benzoic acid;4-(pentafluoro-lambda6-sulfanyl)benzoic acid;4-(Pentafluorosulphanyl)benzoic acid;4-(Pentafluoro-l6-sulfanyl)benzoic acid;2137719-27-6;4-Sulfurpentafluorobenzoic acid;SCHEMBL1194001;4-pentafluorosulfanylbenzoic acid;4-pentafluorosulphanylbenzoic acid;DTXSID20381323;4-(Pentafluorosulfur)benzoic acid;KNXWKVQRYPQFOT-UHFFFAOYSA-N;4-pentafluorosulphanyl-benzoic acid;4-pentafluorosulphanyl- benzoic acid;4-[Pentafluorothio(VI)]benzoic acid;BBL103494;MFCD03788718;STL557304;4-(pentafluoro-sulfanyl)-benzoic acid;AKOS005255131;AT20808;4-(pentafluoro-6-sulfanyl)benzoic acid;PS-11293;CS-0206789;4-(pentafluoro-lambda~6~-sulfanyl)benzoic acid;EN300-135382;4-(PENTAFLUORO-??-SULFANYL)BENZOIC ACID;Z1509739790

Chemical Property of 4-(Pentafluorosulfanyl)benzoic acid

Chemical Property:

• Melting Point: 192-193 °C
• PSA: 65.43000
• LogP: 3.00550
• XLogP3: 5.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 247.99304138
• Heavy Atom Count: 15
• Complexity: 276

Purity/Quality:

97% ^*data from raw suppliers

4-(Pentafluorothio)benzoicAcid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37-60

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(=O)O)S(F)(F)(F)(F)F

Technology Process of 4-(Pentafluorosulfanyl)benzoic acid

There total 11 articles about 4-(Pentafluorosulfanyl)benzoic acid 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%

4-(pentafluoro- λ6-sulfanyl)benzaldehyde (401892-84-0) → 4-(pentafluoro-λ6-sulphanyl)benzoic acid (832-32-6)

Guidance literature:

With sodium hydroxide; silver(l) oxide; In water; at 20 ℃; for 20h;

DOI:10.1016/j.jfluchem.2007.07.011

Reference yield: 82.0%

4-(pentafluorosulfaneyl)benzonitrile (401892-85-1) → 4-(pentafluoro-λ6-sulphanyl)benzoic acid (832-32-6)

Guidance literature:

With sodium hydroxide; In water; at 80 ℃; for 4h;

DOI:10.1002/chem.201902651

Reference yield: 81.0%

C7H4Cl3F5S → 4-(pentafluoro-λ6-sulphanyl)benzoic acid (832-32-6)

Guidance literature:

With iron(III) chloride; water; at 70 - 90 ℃; Concentration; Reagent/catalyst; Temperature; Time;

upstream raw materials:

4-(pentafluoro- λ⁶-sulfanyl)benzaldehyde

pentafluoro(4-vinylphenyl)-λ⁶-sulfane

pentafluoro(p-tolyl)-λ⁶-sulfane

4-(pentafluorosulfanyl)aniline

Downstream raw materials:

4-methyl-5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-4H-1,2,4-triazole-3-thiol

4-(pentafluoro-λ⁶-sulfanyl)benzoyl chloride

N-{1-cyano-2-[5-cyano-2-(trifluoromethyl)phenoxy]-1-methylethyl}-4-(pentafluorothio)benzamide

N-methoxy-N-methyl-4-(pentafluoro-λ⁶-sulfanyl)benzamide