3-(Pentafluorosulfanyl)benzaldehyde

Base Information

• Chemical Name: 3-(Pentafluorosulfanyl)benzaldehyde
• CAS No.: 401892-80-6
• Molecular Formula: C7H5F5OS
• Molecular Weight: 232.174
• Hs Code.: 2934208090
• European Community (EC) Number: 867-308-2
• DSSTox Substance ID: DTXSID30381319
• Nikkaji Number: J3.217.014E
• Wikidata: Q82172074
• Mol file: 401892-80-6.mol

Synonyms:3-(Pentafluorosulfanyl)benzaldehyde;401892-80-6;3-(Pentafluorothio)benzaldehyde;3-(Pentafluorosulfur)benzaldehyde;3-(pentafluoro-lambda6-sulfanyl)benzaldehyde;3-Sulphurpentafluorobenzaldehyde;Sulfur, pentafluoro(3-formylphenyl)-, (OC-6-21)-;3-(pentafluoro-|E6-sulfanyl)benzaldehyde;SCHEMBL14320530;DTXSID30381319;BRA89280;BBL103999;MFCD03788517;STL557810;(3-Formylphenyl)pentafluorosulfur(VI);AKOS005254389;AT25755;PS-11422;CS-0029997;3-(PENTAFLUORO-L6-SULFANYL)BENZALDEHYDE;3-(pentafluoro-lambda~6~-sulfanyl)benzaldehyde;EN300-399640;3-(PENTAFLUORO-??-SULFANYL)BENZALDEHYDE;A824967;Z1269237520

Chemical Property of 3-(Pentafluorosulfanyl)benzaldehyde

Chemical Property:

• PSA: 42.37000
• LogP: 4.15650
• Sensitive.: Air Sensitive
• XLogP3: 4.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 231.99812676
• Heavy Atom Count: 14
• Complexity: 244

Purity/Quality:

98% ^*data from raw suppliers

3-(Pentafluorosulfanyl)benzaldehyde ^*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

Technology Process of 3-(Pentafluorosulfanyl)benzaldehyde

There total 2 articles about 3-(Pentafluorosulfanyl)benzaldehyde 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: 96.0%

N-Formylpiperidine (2591-86-8) + (3-bromophenyl)pentafluoro-λ6-sulfane (672-30-0) → 3-(pentafluorosulfanyl)benzaldehyde (401892-80-6)

Guidance literature:

(3-bromophenyl)pentafluoro-λ⁶-sulfane; With tert.-butyl lithium; In diethyl ether; pentane; for 1h;

N-Formylpiperidine; In diethyl ether; pentane; at 20 ℃; for 4h; Further stages.;

DOI:10.1016/j.jfluchem.2007.07.011

Reference yield: 70.0%

(3-bromophenyl)pentafluoro-λ6-sulfane (672-30-0) + N,N-dimethyl-formamide (68-12-2,33513-42-7) → 3-(pentafluorosulfanyl)benzaldehyde (401892-80-6)

Guidance literature:

(3-bromophenyl)pentafluoro-λ⁶-sulfane; With tert.-butyl lithium; In diethyl ether; pentane; at -78 ℃; for 0.333333h;

N,N-dimethyl-formamide; In diethyl ether; pentane; at -78 - 0 ℃; Further stages.;

DOI:10.1016/j.bmc.2007.08.012

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

upstream raw materials:

(3-bromophenyl)pentafluoro-λ⁶-sulfane

N,N-dimethyl-formamide

N-Formylpiperidine

Downstream raw materials:

3-(pentafluoro-λ⁶-sulphanyl)benzoic acid

Refernces

• 1、 Zarantonello,Guerrato,Ugel,Bertani,Benetollo,Milani,Venzo,Zaggia. "Synthesis and characterisation of 3- and 4-(pentafluorosulfanyl)benzoic acid derivatives. X-ray structure of 3-SF5-C6H4-COOH". . p. 1449 - 1453. Retrieved 2008/09/18.