HuagongsheHuagongshe Chemistry Print Report · For research reference only
1-Bromo-2-phenylpropane
(1-broMopropan-2-yl)benzene · B-BROMOCUMENE · 8-Bromocumene · β-Bromocumene · beta-Bromocumene · Cumene, beta-bromo- · Bromoisopropylbenzene · 2-Phenylpropyl bromide
Identifiers & Physical Properties
| CAS No. | 1459-00-3 |
|---|---|
| Molecular formula | C9H11Br |
| Average molar mass | 199.09 g/mol |
| Monoisotopic mass | 198.00441245 g/mol |
| SMILES | CC(CBr)c1ccccc1 |
| InChIKey | XJWVCWQKZQENDS-UHFFFAOYSA-N |
| PubChem CID | 97813 |
| EC No. | 215-948-2 |
| DTXSID | DTXSID50870876 |
Chemical & Physical Properties
| XLogP | 3.9 |
|---|---|
| Topological polar surface area | 0 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 0 |
| Rotatable bonds | 2 |
| Heavy atoms | 10 |
| Formal charge | 0 |
| Complexity | 84.7 |
| SpringerMaterials Properties | Optical coefficient |
| Melting point | -59.3°C |
| Boiling point | 115-116°C 15mm |
| Density | 1,314 g/cm3 |
| Refractive index | 1.5470 |
| Flash point | 90°C |
| Storage conditions | Refrigerator, under inert atmosphere |
| Solubility | Chloroform, Ethanol, Methanol |
| Physical state | Oil |
| Color | Clear Dark Yellow |
| BRN | 1931254 |
| CAS DataBase Reference | 1459-00-3(CAS DataBase Reference) |
| GHS pictogram | GHS07 |
| GHS hazard statements | H227-H315-H319 |
| GHS precautionary statements | P210e-P280a-P305+P351+P338-P403+P235-P501a |
| Risk statements (R) | 36/38 |
| Safety statements (S) | 26-36 |
Safety & Regulations
| GHS classification | DangerH302 (88.9%): Harmful if swallowed [Warning Acute toxicity, oral]P233, P260, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 45 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatory information | beta-Bromocumene: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (88.9%) |
| Risk statements (R) | 36/38 |
| GHS pictogram | GHS07 |
| Safety statements (S) | 26-36 |
| GHS hazard statements | H227-H315-H319 |
| GHS precautionary statements | P210e-P280a-P305+P351+P338-P403+P235-P501a |
Applications & Uses
Uses
1-Bromo-2-phenylpropane, is a building block, and an intermediate in the synthesis of β-Methylfentanyl Hydrochloride (M305375), an analog of the analgesic drug Fentanyl (F274990) and a regioisomer of α-Methyl Fentanyl Hydrochloride (M305310).