3-bromobenzyl cyanide
m-Bromobenzyl cyanide
CAS: 31938-07-5
Molecular Formula: C8H6BrN
3-bromobenzyl cyanide - Names and Identifiers
| Name | m-Bromobenzyl cyanide |
| Synonyms | TIMTEC-BB SBB006625 M-BROMOBENZYL CYANIDE 3-BROMOBENZYL CYANIDE 3-bromobenzyl cyanide m-Bromobenzyl cyanide 3-BROMOPHENYLACETONITRILE 3-bromophenylacetonitrile (3-bromophenyl)acetonitrile |
| CAS | 31938-07-5 |
| EINECS | 250-867-6 |
| InChI | InChI=1/C8H6BrN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2 |
3-bromobenzyl cyanide - Physico-chemical Properties
| Molecular Formula | C8H6BrN |
| Molar Mass | 196.04 |
| Density | 1.5466 (rough estimate) |
| Melting Point | 27-28 °C (lit.) |
| Boling Point | 145-147 °C/10 mmHg (lit.) |
| Flash Point | >110°C |
| Vapor Presure | 0.00268mmHg at 25°C |
| Exposure Limit | NIOSH: IDLH 25 mg/m3 |
| BRN | 2355439 |
| Storage Condition | Sealed in dry,Room Temperature |
| Refractive Index | 1.5700 |
| Use | For Organic synthesis |
3-bromobenzyl cyanide - Risk and Safety
| Risk Codes | R36/37/38 - Irritating to eyes, respiratory system and skin. R20/21/22 - Harmful by inhalation, in contact with skin and if swallowed. R20/21/22/36/37/38 - |
| Safety Description | S36/37/39 - Wear suitable protective clothing, gloves and eye/face protection. S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S26/36/37/39 - S36 - Wear suitable protective clothing. |
| UN IDs | 3449 |
| WGK Germany | 3 |
| RTECS | AL8060000 |
| HS Code | 29269090 |
| Hazard Note | Irritant |
| Hazard Class | 6.1 |
| Packing Group | I |
3-bromobenzyl cyanide - Reference Information
| EPA chemical substance information | information provided by: ofmpeb.epa.gov (external link) |
| Application | benzyl 3-bromocyanide is an organic intermediate, 2-(3-bromophenyl) Acetamide can be prepared from 3-bromophenylacetic acid and then dehydrated to give benzyl 3-bromocyanide. |
| Use | 3-bromocyanogen is a hydrocarbon derivative and can be used as an organic reagent. for organic synthesis |
| preparation | step 1, synthesis of 2-(3-bromophenyl) acetamide under nitrogen atmosphere, 1-hydroxybenzotriazole (HOBT,13.82g,102.3 mmol),N-ethyldiisopropylamine (13.22g,102.3 mmol) and ammonium carbonate (27.0g,279.0 mmol) add to a solution of 3-bromophenylacetic acid (20.0g,93.0 mmol) in freshly dried and distilled tetrahydrofuran (80 mL). The reaction mixture was stirred at room temperature for about 5 minutes, then cooled to 0 °c and stirred at the same temperature for about 1 hour. 1-(3-dimethylaminopropyl)-3-ethylcarbodiimide hydrochloride (EDCI.HCl,19.61g,102.3mmol) was added at 0 °c under nitrogen. the reaction mixture was stirred at room temperature for about 12 hours. The solvent was evaporated under vacuum and water was added to give a white solid, which was filtered, washed with water and dried to give 2-(3-bromophenyl) acetamide, yield 12.69g. Step 2, synthesis of 3-bromocyanobenzyl 2-(3-bromophenyl) acetamide (10.0g,46.73mmol) in dry 1, 4-dioxane (100mL) cool to 0 °c, add triethylamine (18.91g,187.92mmol), and stir the reaction mixture for about 10 minutes. Trifluoroacetic anhydride (39.26g,186.92mmol) was added dropwise at 0 °c and the reaction mixture was stirred at room temperature for about 12 hours. The reaction mixture was poured into cold water, extracted with ethyl acetate, washed with water, dried over anhydrous sodium sulfate, filtered, and the solvent was evaporated under vacuum to give an oily residue, which was purified by silica gel column chromatography, elution with ethyl acetate and hexane (1: 49) gave the title compound as a light yellow oil. Yield: 8.4g. |
Last Update：2024-04-09 21:00:56
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