5-Chloro-2,4-difluorobenzenesulphonyl chloride

HCID 2773527CAS 13656-57-0

Substructure search Find similar structures

Basic information

Standard SMILES: O=S(=O)(Cl)c1cc(Cl)c(F)cc1F
InChIKey: XMNXVDULKLCZFG-UHFFFAOYSA-N
Molecular formula: C6H2Cl2F2O2S
Average molar mass: 247.05 g/mol
Monoisotopic mass: 245.9120621

Names & identifiers

Preferred name: 5-Chloro-2,4-difluorobenzenesulphonyl chloride
IUPAC: 5-chloro-2,4-difluorobenzenesulfonyl chloride
English name: 5-Chloro-2,4-difluorobenzenesulfonyl chloride
Molecular formula: C6H2Cl2F2O2S
Molecular weight: 247.05

Names & synonyms

5-chloro-2,4-difluorobenzenesulfonyl chloride5-chloro-2,4-difluorobenzenesulphonyl chlorideRefChem:534365638-922-613656-57-05-Chloro-2,4-difluorobenzenesulfonylchloride5-CHLORO-2,4-DIFLUOROBENZENE-1-SULFONYL CHLORIDEMFCD01940426Benzenesulfonyl chloride, 5-chloro-2,4-difluoro-5-chloro-2,4-difluoro-benzenesulfonyl Chloridechloro(5-chloro-2,4-difluorophenyl)sulfoneSCHEMBL320432

Show more names

BUTTPARK 25\07-375-Chloro-2,4-difluorobenzenesulphonylchlo5-Chloro-2,4-difluorophenylsulfonyl chloride5-chloro-2,4-difluoro benzensulfonylchloride5-Chlro-2,4-Difluorobenzenesulfonyl Chloride3-Chloro-4,6-difluorobenzenesulfonyl chloride5-CHLORO-2,4-DIFLUOROBENZEN SULPHONYL CHLORIDEBenzenesulfonyl chloride,5-chloro-2,4-difluoro-

SCHEMBL29669007SCHEMBL29669013DTXSID70378526XMNXVDULKLCZFG-UHFFFAOYSA-NSBB066466AKOS005063800CS-W022344GS-3483

Database identifiers

CAS: 13656-57-0
PubChem CID: 2773527
DTXSID: DTXSID70378526
EC Number: 638-922-6
Nikkaji: J3.567.859J

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 42.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 277

Experimental & physicochemical properties

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Physicochemical properties

Melting point: 44 · 44-45°
Boiling point: 289 ℃ · 289℃
Density: 1.686 · 1.686
Flash point: 129 ℃ · 129℃
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: crystalline solid
color: White to off-white
InChI: InChI=1S/C6H2Cl2F2O2S/c7-3-1-6(13(8,11)12)5(10)2-4(3)9/h1-2H
InChIKey: XMNXVDULKLCZFG-UHFFFAOYSA-N
SMILES: C1(S(Cl)(=O)=O)=CC(Cl)=C(F)C=C1F
CAS DataBase Reference: 13656 · 13656-57-0(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501
Hazard Codes: C
Risk Statements: 34 · 34
Safety Statements: 26 · 26-36/37/39
RIDADR: 3261 · 3261
WGK Germany: 3 · WGK 3
HazardClass: CORROSIVE
HS Code: 2904990090 · 2904990090
Storage Class: 11 · 11 - Combustible Solids
Limited Quantities: 5 kg · 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

wgk: WGK 3
ridadr: 3261
hs_code: 2904990090
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
safety_code: 26-36/37/39
hazard_class: CORROSIVE
Storage Class: 11 - Combustible Solids
Hazard statements: H314
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Precautionary statements: P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501