4-Bromo-2-fluorobenzene-1-sulfonyl chloride

HCID 2736310

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Substructure search Find similar structures

Basic information

CAS: 216159-03-4
Standard SMILES: O=S(=O)(Cl)c1ccc(Br)cc1F
InChIKey: XNYBZLRIUHNRQY-UHFFFAOYSA-N
Molecular formula: C6H3BrClFO2S
Average molar mass: 273.51 g/mol
Monoisotopic mass: 271.87096834

Names & identifiers

Preferred name: 4-Bromo-2-fluorobenzene-1-sulfonyl chloride
IUPAC: 4-bromo-2-fluorobenzenesulfonyl chloride
English name: 4-Bromo-2-fluorobenzenesulfonyl chloride
Molecular formula: C6H3BrClFO2S
Molecular weight: 273.51

Names & synonyms

4-bromo-2-fluorobenzene-1-sulfonyl chlorideRefChem:519697627-329-84-Bromo-2-fluorobenzenesulfonyl chloride216159-03-42-fluoro-4-bromobenzenesulfonyl chlorideMFCD010909934-bromo-2-fluoro-benzenesulfonyl Chloride4-bromo-2-fluorobenzenesulphonyl chlorideBenzenesulfonyl chloride, 4-bromo-2-fluoro-(4-bromo-2-fluorophenyl)chlorosulfone4-Bromo-2-fluorobenzenesulfonylchloride

Show more names

16159-03-44-Bromo-2-fluBUTTPARK 147\11-416,7-Dibromo-3-Methyl-2(1h)-Quinoxalinone4-Bromo-2-fluorobenzenesulphonylchloride99%

SCHEMBL121016SCHEMBL29467282DTXSID80371265XNYBZLRIUHNRQY-UHFFFAOYSA-NSBB063779AKOS000129630CS-W022095DS-1674

Database identifiers

CAS: 216159-03-4
PubChem CID: 2736310
DTXSID: DTXSID80371265
EC Number: 627-329-8
Nikkaji: J3.010.327K

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: 251

Physicochemical properties

Melting point: 63 · 63-66 °C (lit.)
Boiling point: 84 °C · 84°C 0,5mm
Density: 1.867 · 1.867±0.06 g/cm3(Predicted)
Flash point: 84 °C/0.5mm · 84°C/0.5mm
storage temp.: Inert atmosphere,Room Temperature
solubility: soluble in Toluene
form: powder to crystal
color: White to Almost white
Sensitive: Moisture Sensitive
InChI: 1S/C6H3BrClFO2S/c7-4-1-2-6(5(9)3-4)12(8,10)11/h1-3H
InChIKey: XNYBZLRIUHNRQY-UHFFFAOYSA-N
SMILES: Fc1cc(Br)ccc1S(Cl)(=O)=O
CAS DataBase Reference: 216159 · 216159-03-4(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 280 · P280-P305+P351+P338-P310
PPE: 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
Hazard Codes: C
Risk Statements: 34 · 34
Safety Statements: 22 · 22-26-36/37/39-45
RIDADR: 3261 · UN 3261 8/PG 2
WGK Germany: 3 · 3
Hazard Note: Corrosive
HazardClass: 8 · 8
PackingGroup: II
HS Code: 29049090 · 29049090
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 B · Skin Corr. 1B
Limited Quantities: 1 Kg · 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 49 reports by companies from 5 notifications to the ECHA C&L Inventory.

Hazard information

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

Safety data

PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
ridadr: UN 3261 8/PG 2
hs_code: 29049090
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
hazard_note: Corrosive
safety_code: 22-26-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: II
Hazard statements: H314
Limited Quantities: 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Hazard Classifications: Skin Corr. 1B
Precautionary statements: P280-P305+P351+P338-P310

Chemistry & industry

Applications

Uses4-Bromo-2-fluorobenzenesulfonyl chloride may be used to synthesize (E)-4-bromo-2-fluoro-1-styrylbenzene.

General Description4-Bromo-2-fluorobenzenesulfonyl chloride participates in the generation of tricyclic benzothiadiazepine-1,1-dioxde via pairing reactions with (S)-prolinol.