2,3,4,5,6-Pentafluorobenzenesulfonyl chloride (HCID 70026)

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
UNII: 2P6FR9SY79
EC Number: 212-620-0
Nikkaji: J195.100I

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 42.5 Å²
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
InChIKey: UOJCTEGNHXRPKO-UHFFFAOYSA-N
SMILES: C1(S(Cl)(=O)=O)=C(F)C(F)=C(F)C(F)=C1F
CAS DataBase Reference: 832 · 832-53-1(CAS DataBase Reference)
FDA UNII: 2 P6FR9SY79 · 2P6FR9SY79
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
PPE: 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
Hazard Codes: C
Risk Statements: 34 · 34-37
Safety Statements: 26 · 26-36/37/39-45-24/25
RIDADR: 3265 · UN 3265 8/PG 2
WGK Germany: 3 · 3
F: 21 · 21
Hazard Note: Corrosive
HazardClass: 8 · 8
PackingGroup: II
HS Code: 29049090 · 29049090
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 Skin · Eye Dam. 1Skin Corr. 1B
Limited Quantities: 1 L · 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 4 items

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)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
Precautionary statements: P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363

Chemistry & industry

Applications · 2 items

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.