HuagongsheHuagongshe Chemistry Print Report · For research reference only
4-Methoxybenzyl bromide
1-(BROMOMETHYL)-4-METHOXYBENZENE · PMBBR · 4-methoxybromobenzyl · 4-Methoxybenzyl brom · p-Methoxybenzylbromide · 4-(Bromomethyl)anisole · p-(Bromomethyl)anisole · 4-METHOXYBENZYL BROMIDE
Identifiers & Physical Properties
| CAS No. | 2746-25-0 |
|---|---|
| Molecular formula | C8H9BrO |
| Average molar mass | 201.06 g/mol |
| Monoisotopic mass | 199.98367701 g/mol |
| SMILES | COc1ccc(CBr)cc1 |
| InChIKey | GIGRWGTZFONRKA-UHFFFAOYSA-N |
| PubChem CID | 165021 |
| EC No. | 608-101-7 |
| DTXSID | DTXSID50181878 |
Chemical & Physical Properties
| XLogP | 2.5 |
|---|---|
| Topological polar surface area | 9.2 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 1 |
| Rotatable bonds | 2 |
| Heavy atoms | 10 |
| Formal charge | 0 |
| Complexity | 87.3 |
| Melting point | 240 °C |
| Boiling point | 91 °C1 mm Hg(lit.) |
| Density | 1.379 g/mL at 25 °C(lit.) |
| Refractive index | n20/D 1.5780(lit.) |
| Flash point | >230 °F |
| Physical state | liquid |
| Color | Faintly hazy, faint yellow |
| InChI | InChI=1S/C8H9BrO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6H2,1H3 |
| InChIKey | GIGRWGTZFONRKA-UHFFFAOYSA-N |
| SMILES | C1(CBr)=CC=C(OC)C=C1 |
| CAS DataBase Reference | 2746-25-0(CAS DataBase Reference) |
| GHS pictogram | GHS05 |
| Signal word | Danger |
| GHS hazard statements | H314 |
| GHS precautionary statements | P260-P280-P422 |
| Hazard symbols | C |
| Risk statements (R) | 34 |
| Safety statements (S) | 26-36/37/39-45 |
| UN transport number | UN 3265 8/PG 2 |
| Water hazard class (WGK) | 1 |
| Hazard class | 8 |
| Customs code | 29093090 |
| Limited quantities | 1.0 L (0.3 gallons) (liquid) or 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 3 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Skin Corr. 1B (100%) |
| Water hazard class (WGK) | 1 |
| UN transport number | UN 3265 8/PG 2 |
| Customs code | 29093090 |
| Risk statements (R) | 34 |
| Signal word | Danger |
| GHS pictogram | GHS05 |
| Hazard symbols | C |
| Safety statements (S) | 26-36/37/39-45 |
| Hazard class | 8 |
| GHS hazard statements | H314 |
| Limited quantities | 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid) |
| Excepted quantities | Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml) |
| GHS precautionary statements | P260-P280-P422 |
Applications & Uses
Uses
4-Methoxybenzyl Bromide is a useful reactant in studying diarylpyrazoles as cyclooxygenase 2 inhibitors.