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2489-52-3

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Basic Information
CAS No.: 2489-52-3
Name: 3-fluorosulphonylbenzenesulphonyl chloride
Article Data: 2
Molecular Structure:
Molecular Structure of 2489-52-3 (3-fluorosulphonylbenzenesulphonyl chloride)
Formula: C6H4 Cl F O4 S2
Molecular Weight: 258.679
Synonyms: m-Benzenedisulfonylchloride fluoride (7CI,8CI); 3-(Fluorosulfonyl)benzenesulfonyl chloride; NSC310025; m-(Fluorosulfonyl)benzenesulfonyl chloride
Density: 1.649g/cm3
Boiling Point: 326.5°Cat760mmHg
Flash Point: 151.3°C
Safety: Poison by intravenous route. When heated to decomposition it emits toxic vapors of NOx, SOx, F−, and Cl−.
PSA: 85.04000
LogP: 3.43390
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Chemistry

Molecule structure of m-Fluorosulfonylbenzenesulfonyl chloride (CAS NO.2489-52-3):

IUPAC Name: 3-Chlorosulfonylbenzenesulfonyl fluoride 
Molecular Weight: 258.674963 g/mol
Molecular Formula: C6H4ClFO4S2 
Density: 1.649 g/cm3 
Boiling Point: 326.5 °C at 760 mmHg 
Flash Point: 151.3 °C
Index of Refraction: 1.541
Molar Refractivity: 49.33 cm3
Molar Volume: 156.8 cm3
Polarizability: 19.55×10-24 cm3
Surface Tension: 46.3 dyne/cm 
Enthalpy of Vaporization: 54.61 kJ/mol
Vapour Pressure: 0.000408 mmHg at 25 °C
XLogP3: 2.1
H-Bond Acceptor: 5
Rotatable Bond Count: 2
Exact Mass: 257.922356
MonoIsotopic Mass: 257.922356
Topological Polar Surface Area: 68.3
Heavy Atom Count: 14
Complexity: 391
Canonical SMILES: C1=CC(=CC(=C1)S(=O)(=O)Cl)S(=O)(=O)F
InChI: InChI=1S/C6H4ClFO4S2/c7-13(9,10)5-2-1-3-6(4-5)14(8,11)12/h1-4H
InChIKey: ZPGHDPUCQANFAD-UHFFFAOYSA-N
EINECS of m-Fluorosulfonylbenzenesulfonyl chloride (CAS NO.2489-52-3): 219-643-5

Toxicity Data With Reference

1.    

ivn-mus LD50:56 mg/kg

     CSLNX*    U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. (Aberdeen Proving Ground, MD 21010) NX#04699 .

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

RIDADR: 3265
HazardClass: 8
PackingGroup: III
Poison by intravenous route. When heated to decomposition it emits toxic vapors of NOx, SOx, F−, and Cl−.

Specification

 m-Fluorosulfonylbenzenesulfonyl chloride (CAS NO.2489-52-3) is also named as BRN 2378859 ; Benzene-1,3-disulfonyl chloride fluoride ; Benzenesulfonyl chloride, m-(fluorosulfonyl)- ; Benzenesulfonyl fluoride, 3-(chlorosulfonyl)- ; NSC 310025 ; m-Benzenedisulfonyl chloride fluoride ; m-Fluorosulfonylbenzenesulfonyl chloride ; 3-Fluorosulphonylbenzenesulphonyl chloride .