Benzene, 1-bromo-3,5-dimethyl-
1-BROMO-3,5-DIMETHYLBENZENE · 3,5-Dimethylbromobenzene · 5-Bromo-1,3-xylene · 5-Bromo-m-xyL · 5-BROMO-M-XYLENE · 5-BROMOMETAXYLENE · 3,5-Xylyl bromide · m-Xylene, 5-bromo-
Identifiers & Physical Properties
| CAS No. | 556-96-7 |
|---|---|
| Molecular formula | C8H9Br |
| Average molar mass | 185.06 g/mol |
| Monoisotopic mass | 183.98876239 g/mol |
| SMILES | Cc1cc(C)cc(Br)c1 |
| InChIKey | LMFRTSBQRLSJHC-UHFFFAOYSA-N |
| PubChem CID | 136357 |
| EC No. | 629-686-5 |
| DTXSID | DTXSID00204142 |
Chemical & Physical Properties
| XLogP | 3.4 |
|---|---|
| Topological polar surface area | 0 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 0 |
| Rotatable bonds | 0 |
| Heavy atoms | 9 |
| Formal charge | 0 |
| Complexity | 80.6 |
| SpringerMaterials Properties | Optical coefficient |
| Melting point | -20.49°C (estimate) |
| Boiling point | 202-204 °C(lit.) |
| Density | 1.362 g/mL at 25 °C(lit.) |
| Refractive index | n20/D 1.549(lit.) |
| Flash point | 189 °F |
| Storage conditions | Sealed in dry,Room Temperature |
| Solubility | Miscible with tetrahydrofuran. |
| Physical state | Liquid |
| Specific gravity | 1.362 |
| Color | Clear colorless to light yellow |
| BRN | 1926375 |
| InChI | InChI=1S/C8H9Br/c1-6-3-7(2)5-8(9)4-6/h3-5H,1-2H3 |
| InChIKey | LMFRTSBQRLSJHC-UHFFFAOYSA-N |
| SMILES | C1(Br)=CC(C)=CC(C)=C1 |
| CAS DataBase Reference | 556-96-7(CAS DataBase Reference) |
| NIST Chemistry Reference | Benzene, 1-bromo-3,5-dimethyl-(556-96-7) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319 |
| GHS precautionary statements | P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313 |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38-22 |
| Safety statements (S) | 26-36/37/39-37/39 |
| Water hazard class (WGK) | 3 |
| Hazard Note | Irritant |
| Customs code | 29036990 |
Safety & Regulations
| GHS classification | WarningH315 (98.7%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 78 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (98.7%) |
| Water hazard class (WGK) | 3 |
| Customs code | 29036990 |
| Risk statements (R) | 36/37/38-22 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| hazard_note | Irritant |
| Safety statements (S) | 26-36/37/39-37/39 |
| GHS hazard statements | H315-H319 |
| GHS precautionary statements | P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313 |
Applications & Uses
Uses
5-Bromo-m-xylene has been used in the synthesis of substituted 2,2′-bis(diphenylphosphanylmethyl)-1,1′-binaphthyl derivatives.
Uses
5-Bromo-m-xylene is used in the preparation of substituted 2,2'-bis(diphenylphosphanylmethyl)-1,1'-binaphthyl derivatives. It is also used to prepare o-tolyl-3,5-xylyl ether by reacting with o-cresol. Further, it is an organic building block used in the synthesis of various chemicals as well as in the preparation of tri-o-tolylphosphine.
Uses
1-Bromo-3,5-dimethylbenzene has been used in the synthesis of substituted 2,2′-bis(diphenylphosphanylmethyl)-1,1′-binaphthyl derivatives.
General Description
Palladium catalyzed carbon-oxygen coupling of 1-bromo-3,5-dimethylbenzene and o-cresol to potassium hydroxide to produce o-tolyl-3,5-xylyl ether has been reported.