HuagongsheHuagongshe Chemistry Print Report · For research reference only
2,4,5-Trifluorobenzyl Bromide
1-(BROMOMETHYL)-2,4,5-TRIFLUOROBENZENE · 2,4,5-Trifluorobenzy · 1-(Bromomethyl)-2,4,5-trifluorobenzene, alpha-Bromo-2,4,5-trifluorotoluene · CAS:157911-56-3 · 5-Trifluorobenzyl broMide · 2,4,5-TRIFLUOROBENZYL BROMIDE · à-bromo-2,4,5-trifluorotoluene · 2,4,5-Trifluorobenzylbromide97%
Identifiers & Physical Properties
| CAS No. | 157911-56-3 |
|---|---|
| Molecular formula | C7H4BrF3 |
| Average molar mass | 225.01 g/mol |
| Monoisotopic mass | 223.94484689 g/mol |
| SMILES | Fc1cc(F)c(CBr)cc1F |
| InChIKey | GAUXEYCSWSMMFZ-UHFFFAOYSA-N |
| PubChem CID | 2777057 |
| EC No. | 642-693-8 |
| DTXSID | DTXSID60380355 |
Chemical & Physical Properties
| XLogP | 2.8 |
|---|---|
| Topological polar surface area | 0 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 3 |
| Rotatable bonds | 1 |
| Heavy atoms | 11 |
| Formal charge | 0 |
| Complexity | 131 |
| Boiling point | 188.8±35.0 °C(Predicted) |
| Density | 1.71 |
| Refractive index | 1.5015 |
| Storage conditions | Inert atmosphere,Room Temperature |
| Physical state | clear liquid |
| Color | Colorless to Light yellow |
| Specific gravity | 1.71 |
| Sensitivity | Lachrymatory |
| BRN | 8312091 |
| InChI | InChI=1S/C7H4BrF3/c8-3-4-1-6(10)7(11)2-5(4)9/h1-2H,3H2 |
| InChIKey | GAUXEYCSWSMMFZ-UHFFFAOYSA-N |
| SMILES | C1(CBr)=CC(F)=C(F)C=C1F |
| CAS DataBase Reference | 157911-56-3(CAS DataBase Reference) |
| GHS pictogram | GHS05 |
| Signal word | Danger |
| GHS hazard statements | H314-H318 |
| GHS precautionary statements | P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a |
| Hazard symbols | C,T |
| Risk statements (R) | 34-36-25 |
| Safety statements (S) | 26-36/37/39-45-23-20 |
| UN transport number | 1760 |
| Hazard Note | Corrosive/Lachrymatory |
| TSCA inventory status | T |
| Hazard class | 8 |
| Packing group | II |
| Customs code | 29039990 |
| 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) |
Safety & Regulations
| GHS classification | DangerH290 (14.3%): May be corrosive to metals [Warning Corrosive to Metals]P234, P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P337+P317, P363, P390, P403+P233, P405, P406, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Met. Corr. 1 (14.3%) |
| TSCA inventory status | T |
| UN transport number | 1760 |
| Customs code | 29039990 |
| Risk statements (R) | 34-36-25 |
| Signal word | Danger |
| GHS pictogram | GHS05 |
| Hazard symbols | C,T |
| hazard_note | Corrosive/Lachrymatory |
| Safety statements (S) | 26-36/37/39-45-23-20 |
| Hazard class | 8 |
| Packing group | II |
| GHS hazard statements | H314-H318 |
| 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) |
| GHS precautionary statements | P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a |
Applications & Uses
Uses
2,4,5-trifluorobenzyl bromide is an important intermediate in the synthesis of Ensitrelvir (S-217622). Ensitrelvir is the latest oral drug developed by Japan's Shionogi Pharmaceutical Company to treat COVID-19. It is the first orally active, non-covalent, non-peptide SARS-CoV-23CL protease inhibitor.