3-(Pentafluorosulfanyl)benzoic acid

Base Information

• Chemical Name: 3-(Pentafluorosulfanyl)benzoic acid
• CAS No.: 833-96-5
• Molecular Formula: C₇H₅F₅O₂S
• Molecular Weight: 248.174
• Hs Code.: 2930909899
• DSSTox Substance ID: DTXSID60381322
• Wikidata: Q82172080
• Mol file: 833-96-5.mol

Synonyms:833-96-5;3-(Pentafluorosulfanyl)benzoic acid;3-(Pentafluorothio)benzoic acid;3-(pentafluoro-lambda6-sulfanyl)benzoic acid;3-Sulfurpentafluorobenzoic acid;3-(Pentafluoro-l6-sulfanyl)benzoic acid;2137943-56-5;SCHEMBL1169066;3-pentafluorosulfanylbenzoic acid;DTXSID60381322;3-(Pentafluorosulfur)benzoic acid;AKFDIYXSRGLRAB-UHFFFAOYSA-N;3-Carboxyphenylsulfur pentafluoride;BBL100820;MFCD03788519;STL554614;AKOS005255153;3-(pentafluoro-6-sulfanyl)benzoic acid;PS-11294;CS-0456068;3-(pentafluoro-lambda6-sulphanyl)benzoic acid;3-(pentafluoro-lambda~6~-sulfanyl)benzoic acid;EN300-176866;F84190;3-(PENTAFLUORO-??-SULFANYL)BENZOIC ACID

Chemical Property of 3-(Pentafluorosulfanyl)benzoic acid

Chemical Property:

• Melting Point: 159-160℃
• 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: 284

Purity/Quality:

98%min ^*data from raw suppliers

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

Safty Information:

• Hazard Codes: Xi

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-(Pentafluorosulfanyl)benzoic acid

There total 6 articles about 3-(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%

3-(pentafluorosulfanyl)benzaldehyde (401892-80-6) → 3-(pentafluoro-λ6-sulphanyl)benzoic acid (833-96-5)

Guidance literature:

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

DOI:10.1016/j.jfluchem.2007.07.011

Reference yield:

3-nitrophenylsulfur pentafluoride (2613-26-5) → 3-(pentafluoro-λ6-sulphanyl)benzoic acid (833-96-5)

Guidance literature:

Multi-step reaction with 3 steps

1.1: hydrogenchloride; iron / ethanol; water / 1.5 h / 20 °C

2.1: sulfuric acid; sodium nitrite / water; acetic acid / 0.03 h / 0 °C

2.2: 2.5 h / 0 - 20 °C

3.1: sodium hydroxide; water / 1,4-dioxane / Reflux

With hydrogenchloride; sulfuric acid; water; iron; sodium hydroxide; sodium nitrite; In 1,4-dioxane; ethanol; water; acetic acid;

DOI:10.1021/ol4025666

Reference yield:

3-pentafluorosulfuraniline (2993-22-8) → 3-(pentafluoro-λ6-sulphanyl)benzoic acid (833-96-5)

Guidance literature:

Multi-step reaction with 2 steps

1.1: sulfuric acid; sodium nitrite / water; acetic acid / 0.03 h / 0 °C

1.2: 2.5 h / 0 - 20 °C

2.1: sodium hydroxide; water / 1,4-dioxane / Reflux

With sulfuric acid; water; sodium hydroxide; sodium nitrite; In 1,4-dioxane; water; acetic acid;

DOI:10.1021/ol4025666

upstream raw materials:

3-(pentafluorosulfanyl)benzaldehyde

carbon dioxide

pentafluoro(3-iodophenyl)-λ⁶-sulfane

3-nitrophenylsulfur pentafluoride

Downstream raw materials:

3-nitro-5-(pentafluoro-λ⁶-sulfanyl)benzoic acid

3-(pentafluorosulfanyl)benzoyl chloride

3-amino-5-pentafluorosulfanylbenzoic acid

3-amino-N-methoxy-N-methyl-5-pentafluorosulfanylbenzamide