CAS 85958-57-2 2-Chloro-4-fluorobenzene-1-sulfonyl chloride (HCID 522846)

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Basic information

CAS: 85958-57-2
Standard SMILES: O=S(=O)(Cl)c1ccc(F)cc1Cl
InChIKey: FCFPJKHVCHKCMP-UHFFFAOYSA-N
Molecular formula: C6H3Cl2FO2S
Average molar mass: 229.06 g/mol
Monoisotopic mass: 227.92148392

Names & identifiers

Preferred name: 2-Chloro-4-fluorobenzene-1-sulfonyl chloride
IUPAC: 2-chloro-4-fluorobenzenesulfonyl chloride
English name: 2-Chloro-4-fluorobenzenesulfonyl chloride
Molecular formula: C6H3Cl2FO2S
Molecular weight: 229.06

Names & synonyms

2-Chloro-4-Fluorobenzene-1-Sulfonyl ChlorideRefChem:468987625-926-82-Chloro-4-fluorobenzenesulfonyl chloride85958-57-22-Chloro-4-fluorobenzenesulphonyl chlorideMFCD00052957DTXSID60335082AKOS000131022EN300-296492-Chloro-4-fluorobenzenesulfonyl chloride, 95%Benzenesulfonyl chloride, 2-chloro-4-fluoro-

Show more names

BUTTPARK 94\57-182-CHLORO-4-FLUOROBENBenzenesulfonyl chloride, 2-c2-CHLORO-4-FLUOROBENZENESULFONYL CHLORI&Benzenesulfonylchloride,2-chloro-4-fluoro2-Chloro-4-fluorobenzenesulphonylchloride97%2-Chloro-4-fluorobenzenesulfonyl chloride 95%

AMY2971FT-06117592-CHLORO-4-FLUOROBENZENESULFONYLCHLORIDESCHEMBL68990SCHEMBL29651884ALBB-001012SBB046748STK502403

Database identifiers

CAS: 85958-57-2
PubChem CID: 522846

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 42.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 249

Physicochemical properties

Melting point: 27 · 27-31 °C
Boiling point: 243 · 243-244 °C (lit.)
Density: 1.569 g/mL · 1.569 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.5550(lit.)
Flash point: 230 °F · >230 °F
storage temp.: Inert atmosphere,Room Temperature
form: liquid
color: Clear, faint to light yellow
Sensitive: Moisture Sensitive
BRN: 5520034 · 5520034
InChI: InChI=1S/C6H3Cl2FO2S/c7-5-3-4(9)1-2-6(5)12(8,10)11/h1-3H
InChIKey: FCFPJKHVCHKCMP-UHFFFAOYSA-N
SMILES: C1(S(Cl)(=O)=O)=CC=C(F)C=C1Cl
CAS DataBase Reference: 85958 · 85958-57-2(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22

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 47 reports by companies from 4 notifications to the ECHA C&L Inventory.

Hazard information

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

Safety data

PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 3265 8/PG 3
hs_code: 29049090
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
hazard_note: Corrosive
safety_code: 26-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: II
Hazard statements: H314
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications