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| IUPAC Name: | 1-(bromomethyl)-3-methylbenzene |
| Description: | 3-Methylbenzyl bromide (CAS# 620-13-3) is used to prepare TNF-α converting enzyme (TACE) converting enzyme inhibitors. It is also used to synthesize chromen-4-ones as DNA-dependent protein kinase inhibitors. |
| Molecular Weight: | 185.06 |
| Molecular Formula: | C8H9Br |
| Canonical SMILES: | CC1=CC(=CC=C1)CBr |
| InChI: | InChI=1S/C8H9Br/c1-7-3-2-4-8(5-7)6-9/h2-5H,6H2,1H3 |
| InChI Key: | FWLWTILKTABGKQ-UHFFFAOYSA-N |
| Boiling Point: | 185 ℃ (340 mmHg) |
| Melting Point: | 18 ℃ |
| Flash Point: | 82 °C (180 °F) - closed cup |
| Purity: | 98 % |
| Density: | 1.37 g/cm3 |
| Solubility: | In water, 60.8 mg/L at 25 °C (est) |
| Appearance: | Clear, colourless liquid |
| Storage: | Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. Store protected from moisture. |
| Decomposition: | Hazardous decomposition products formed under fire conditions. - carbon oxides, Hydrogen bromide gas |
| MDL: | MFCD00000177 |
| LogP: | 2.88990 |
| Stability: | Stable under recommended storage conditions |
| Vapor Pressure: | 0.19 [mmHg] |
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