HuagongsheHuagongshe Chemistry Print Report · For research reference only
p-Xylyl bromide
1-bromomethyl-4-methylbenzene · P-XYLYL BROMIDE · -Bromo-p-xylene · A-BROMO-P-XYLENE · à-bromo-p-xylene · α-Bromo-p-xylene · alpha-bromo-p-xylen · alpha-Bromo-p-xylol
Identifiers & Physical Properties
| CAS No. | 104-81-4 |
|---|---|
| Molecular formula | C8H9Br |
| Average molar mass | 185.06 g/mol |
| Monoisotopic mass | 183.98876239 g/mol |
| SMILES | Cc1ccc(CBr)cc1 |
| InChIKey | WZRKSPFYXUXINF-UHFFFAOYSA-N |
| PubChem CID | 7721 |
| EC No. | 203-240-6 |
| DTXSID | DTXSID7059305 |
Chemical & Physical Properties
| XLogP | 3 |
|---|---|
| Topological polar surface area | 0 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 0 |
| Rotatable bonds | 1 |
| Heavy atoms | 9 |
| Formal charge | 0 |
| Complexity | 72.6 |
| Chemical classes | Other Classes -> Halogenated Monoaromatics |
| SpringerMaterials Properties | Nuclear quadrupole resonance spectroscopy |
| Density | 1.324 g/cu cm at 25 °C1,324 g/cm3 |
| Color/Form | Needles from alcohol |
| Solubility | Insoluble in waterVery soluble in chloroform, hot etherSoluble in ethanolvery soluble in ethyl ether, chloroformChloroform (Sparingly), DMSO (Slightly)practically insoluble |
| Flash point | 98 °C (208 °F) - closed cup |
| Boiling point | 220 °CBP: 218-220 °C at 740 mm Hg120 °C at 15 mm Hg218-220 °C(lit.) |
| Decomposition | When heated to decomposition it emits toxic fumes of Br-. /Xylyl Bromide/Hazardous decomposition products formed under fire conditions: Carbon oxides, Hydrogen bromide gas |
| Melting point | 34 °C34-36 °C(lit.) |
| Vapor pressure | 0.09 [mmHg] |
| Physical Description | Needles from alcohol[Merck Index] White crystals, insoluble in water[MSDSonline] |
| Stability/Shelf Life | Stable under recommended storage conditions. |
| Refractive index | 1.5540 (estimate) |
| Storage conditions | 2-8°C |
| Physical state | Crystalline Mass |
| Color | White to light yellow |
| Merck | 14,10090 |
| BRN | 507389 |
| Henry's law constant | 1.3×10-2 mol/(m3Pa) at 25℃, HSDB (2015) |
| InChI | 1S/C8H9Br/c1-7-2-4-8(6-9)5-3-7/h2-5H,6H2,1H3 |
| InChIKey | WZRKSPFYXUXINF-UHFFFAOYSA-N |
| SMILES | Cc1ccc(CBr)cc1 |
| CAS DataBase Reference | 104-81-4(CAS DataBase Reference) |
| EWG's Food Scores | 1 |
| FDA UNII | V2DIK2AP5I |
| NIST Chemistry Reference | 1-Bromomethyl-4-methylbenzene(104-81-4) |
| EPA Substance Registry System | Benzene, 1-(bromomethyl)-4-methyl- (104-81-4) |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS05 |
| Signal word | Danger |
| GHS hazard statements | H314 |
| GHS precautionary statements | P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363 |
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges |
| Hazard symbols | C |
| Risk statements (R) | 34-20/21/22 |
| Safety statements (S) | 26-36/37/39-45 |
| UN transport number | UN 3417 6.1/PG 2 |
| Water hazard class (WGK) | 3 |
| RTECS number | CY9039300 |
| F | 8-19 |
| TSCA inventory status | TSCA listed |
| Hazard class | 6.1Skin Corr. 1B |
| Packing group | II |
| Customs code | 29039990 |
| Storage class | 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials |
| Hazardous substances data | 104-81-4(Hazardous Substances Data) |
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 46 reports by companies from 4 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazards summary | Powerful lachrymator[Merck Index] Toxic by ingestion and inhalationStrong irritant to eyes and skin[Hawley] Causes burnsToxic by ingestionMay cause pneumonitis and pulmonary edema after inhalation of high concentrations[MSDSonline] |
| Toxic Combustion Products | Hazardous decomposition products formed under fire conditions. - Carbon oxides, Hydrogen bromide gas |
| Hazard Classes and Categories | Skin Corr. 1B (100%) |
| Shipment Methods and Regulations | No person may /transport,/ offer or accept a hazardous material for transportation in commerce unless that person is registered in conformance ... and the hazardous material is properly classed, described, packaged, marked, labeled, and in condition for shipment as required or authorized by ... /the hazardous materials regulations (49 CFR 171-177)./The International Air Transport Association (IATA) Dangerous Goods Regulations are published by the IATA Dangerous Goods Board pursuant to IATA Resolutions 618 and 619 and constitute a manual of industry carrier regulations to be followed by all IATA Member airlines when transporting hazardous materials.The International Maritime Dangerous Goods Code lays down basic principles for transporting hazardous chemicals. Detailed recommendations for individual substances and a number of recommendations for good practice are included in the classes dealing with such substances. A general index of technical names has also been compiled. This index should always be consulted when attempting to locate the appropriate procedures to be used when shipping any substance or article. |
| Shipping Name/ Number DOT/UN/NA/IMO | UN 1701Xylyl bromide, liquidUN 3417 |
Applications & Uses
Uses
4-Methylbenzyl bromide is used as a pharmaceutical intermediate.
Uses
In organic syntheses; in war-gas formulations.