2,3,4,5,6-Pentafluorobenzenesulfonyl chloride
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Basic information
- CAS
832-53-1- Standard SMILES
O=S(=O)(Cl)c1c(F)c(F)c(F)c(F)c1F- InChIKey
UOJCTEGNHXRPKO-UHFFFAOYSA-N- Molecular formula
- C6ClF5O2S
- Average molar mass
- 266.57 g/mol
- Monoisotopic mass
- 265.92276902
Overview
RN given from first source; RN not in Chemline 1/85
Names & identifiers
- Preferred name
- 2,3,4,5,6-Pentafluorobenzenesulfonyl chloride
- IUPAC
- 2,3,4,5,6-pentafluorobenzenesulfonyl chloride
- English name
- Pentafluorobenzenesulfonyl chloride
- Molecular formula
- C6ClF5O2S
- Molecular weight
- 266.57
Names & synonyms
Pentafluorobenzenesulfonyl chloride832-53-12,3,4,5,6-pentafluorobenzenesulfonyl chlorideNSC-969982P6FR9SY79DTXSID50232213PFBSCRefChem:859802DTXCID50154704212-620-02,3,4,5,6-Pentafluorobenzene-1-sulfonyl chloridePentafluorobenzenesulphonyl chloride
Show more names
Pentafluoro-1-benzenesulfonyl ChlorideAC 1471176720_FLUKA103764_ALDRICHEINECS 212-620-0Pentafluorophenylsulfonyl chloridepentafluorobenzenesulonyl chloride
2,3,4,5,6-Pentafluorobenzenesulfonyl chorideBenzenesulfonyl chloride, pentafluoro-C6ClF5O2SMFCD00007427NSC 96998pentafluorobenzene-1-sulfonyl chlorideUNII-2P6FR9SY79NSC96998
Database identifiers
- CAS
832-53-1- PubChem CID
- 70026
- DTXSID
DTXSID50232213
Properties
Computed structural propertiesFilling in
- XLogP
- 1.9
- Topological polar surface area
- 42.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 315
Experimental & physicochemical properties
SpringerMaterials PropertiesSchoenflies notation
Physicochemical properties
- Boiling point
- 210 · 210-211 °C(lit.)
- Density
- 1.796 g/mL · 1.796 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.479(lit.)
- Flash point
- 195 °F · 195 °F
- storage temp.
- Sealed in dry,Room Temperature
- form
- clear liquid
- color
- Colorless to Almost colorless
- Specific Gravity
- 1.797 · 1.797
- Water Solubility
- Soluble in water (reacts slowly).
- Sensitive
- Moisture Sensitive
- BRN
- 2142325 · 2142325
- InChI
- InChI=1S/C6ClF5O2S/c7-15(13,14)6-4(11)2(9)1(8)3(10)5(6)12
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 50 reports by companies from 6 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Safety data
- F
- 21
- PPE
- Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
- wgk
- 3
- ridadr
- UN 3265 8/PG 2
- hs_code
- 29049090
- risk_code
- 34-37
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- hazard_note
- Corrosive
- safety_code
- 26-36/37/39-45-24/25
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- II
- Hazard statements
- H314
- Limited Quantities
- 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Chemistry & industry
Applications
UsesPentafluorobenzenesulfonyl chloride is used as derivatizing reagent for simultaneous determination of fluoxetine and p-trifluoromethylphenol, an O-dealkylated metabolite of fluoxetine in human liver microsomes. It is also used for electrophore labeling of small tyrosyl peptides for their analysis by gas chromatography with electron-capture detection. It is also employed as derivatizing reagent for amphetamine in determination of amphetamine in human plasma samples using gas chromatography with electron-capture detection.
General DescriptionPentafluorobenzenesulfonyl chloride reacts with benzene and thiophene derivatives in the presence of a ruthenium (II) catalyst to form corresponding perfluorophenylated compounds.
Upstream & downstream products
Downstream products
Related reactions
29 records
Compound notes
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