HuagongsheHuagongshe Chemistry Print Report · For research reference only
4-Bromo-2-fluorobenzene-1-sulfonyl chloride
16159-03-4 · 4-Bromo-2-flu · BUTTPARK 147\11-41 · 4-BROMO-2-FLUOROBENZENESULFONYL CHLORIDE · 2-FLUORO-4-BROMOBENZENESULFONYL CHLORIDE · 6,7-Dibromo-3-Methyl-2(1h)-Quinoxalinone · 4-BROMO-2-FLUOROBENZENESULPHONYL CHLORIDE · 4-broMo-2-fluorobenzene-1-sulfonyl chloride
Identifiers & Physical Properties
| CAS No. | 216159-03-4 |
|---|---|
| Molecular formula | C6H3BrClFO2S |
| Average molar mass | 273.51 g/mol |
| Monoisotopic mass | 271.87096834 g/mol |
| SMILES | O=S(=O)(Cl)c1ccc(Br)cc1F |
| InChIKey | XNYBZLRIUHNRQY-UHFFFAOYSA-N |
| PubChem CID | 2736310 |
| EC No. | 627-329-8 |
| DTXSID | DTXSID80371265 |
Chemical & Physical Properties
| XLogP | 2.7 |
|---|---|
| Topological polar surface area | 42.5 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 1 |
| Heavy atoms | 12 |
| Formal charge | 0 |
| Complexity | 251 |
| Melting point | 63-66 °C (lit.) |
| Boiling point | 84°C 0,5mm |
| Density | 1.867±0.06 g/cm3(Predicted) |
| Flash point | 84°C/0.5mm |
| Storage conditions | Inert atmosphere,Room Temperature |
| Solubility | soluble in Toluene |
| Physical state | powder to crystal |
| Color | White to Almost white |
| Sensitivity | 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 | 216159-03-4(CAS DataBase Reference) |
| UNSPSC Code | 12352100 |
| GHS pictogram | GHS05 |
| Signal word | Danger |
| GHS hazard statements | H314 |
| GHS precautionary statements | P280-P305+P351+P338-P310 |
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges |
| Hazard symbols | C |
| Risk statements (R) | 34 |
| Safety statements (S) | 22-26-36/37/39-45 |
| UN transport number | UN 3261 8/PG 2 |
| Water hazard class (WGK) | 3 |
| Hazard Note | Corrosive |
| Hazard class | 8Skin Corr. 1B |
| Packing group | II |
| Customs code | 29049090 |
| Storage class | 8A - Combustible corrosive hazardous materials |
| Limited quantities | 1 Kg (2.2 lbs) (solid) |
| Excepted quantities | Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml) |
Safety & Regulations
| GHS classification | DangerH314 (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 Classes and Categories | Skin Corr. 1B (100%) |
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges |
| Water hazard class (WGK) | 3 |
| UN transport number | UN 3261 8/PG 2 |
| Customs code | 29049090 |
| Risk statements (R) | 34 |
| Signal word | Danger |
| GHS pictogram | GHS05 |
| Hazard symbols | C |
| hazard_note | Corrosive |
| Safety statements (S) | 22-26-36/37/39-45 |
| Hazard class | 8Skin Corr. 1B |
| Storage class | 8A - Combustible corrosive hazardous materials |
| Packing group | II |
| GHS 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) |
| GHS precautionary statements | P280-P305+P351+P338-P310 |
Applications & Uses
Uses
4-Bromo-2-fluorobenzenesulfonyl chloride may be used to synthesize (E)-4-bromo-2-fluoro-1-styrylbenzene.
General Description
4-Bromo-2-fluorobenzenesulfonyl chloride participates in the generation of tricyclic benzothiadiazepine-1,1-dioxde via pairing reactions with (S)-prolinol.