4-Bromobenzonitrile
4-Bromobenzonitrile
CAS: 623-00-7
Molecular Formula: C7H4BrN
4-Bromobenzonitrile - Names and Identifiers
| Name | 4-Bromobenzonitrile |
| Synonyms | PBBN Of broMoxynil p-Cyanobromobenzene 4-Bromobenzonitrile BROMOBENZONITRILE-4 P-BROMOBENZONITRILE 4-bromo-benzonitril p-Cyanophenyl bromide 4-Cyanophenyl bromide p-Bromophenyl cyanide 1-Bromo-4-cyanobenzene Benzonitrile, 4-bromo- Benzonitrile, p-bromo- A nitrile of broMobenzene 4-bromobenzoic acid nitrile 4-BROMOBENZONITRILE FOR SYNTHESIS |
| CAS | 623-00-7 |
| EINECS | 210-764-9 |
| InChI | InChI=1/C7H4BrN/c8-7-3-1-6(5-9)2-4-7/h1-4H |
| InChIKey | HQSCPPCMBMFJJN-UHFFFAOYSA-N |
4-Bromobenzonitrile - Physico-chemical Properties
| Molecular Formula | C7H4BrN |
| Molar Mass | 182.02 |
| Density | 1,562 g/cm3 |
| Melting Point | 110-115°C(lit.) |
| Boling Point | 235-237°C(lit.) |
| Flash Point | 130°C |
| Water Solubility | Very slightly soluble in water(0.2g/L). Soluble in alcohol and ether. |
| Solubility | 0.2g/l |
| Vapor Presure | 0.046mmHg at 25°C |
| Appearance | White crystal |
| Color | White to light yellow or flakes |
| BRN | 2041518 |
| Storage Condition | Sealed in dry,Room Temperature |
| Refractive Index | 1.5999 (estimate) |
| MDL | MFCD00001811 |
| Physical and Chemical Properties | The character of the product is white crystal |
| Use | Pharmaceutical Intermediates, pigment intermediates |
4-Bromobenzonitrile - Risk and Safety
| Risk Codes | R22 - Harmful if swallowed R36/37/38 - Irritating to eyes, respiratory system and skin. R20/21/22 - Harmful by inhalation, in contact with skin and if swallowed. |
| Safety Description | S61 - Avoid release to the environment. Refer to special instructions / safety data sheets. 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. S24/25 - Avoid contact with skin and eyes. |
| UN IDs | UN 3439 6.1/PG 3 |
| WGK Germany | 2 |
| RTECS | DI2460000 |
| HS Code | 29269095 |
| Hazard Note | Toxic/Irritant |
| Hazard Class | 6.1 |
| Packing Group | III |
4-Bromobenzonitrile - Reference Information
| LogP | 2.3 at 22.5℃ and pH7 |
| NIST chemical information | information provided by: webbook.nist.gov (external link) |
| Use | 4-bromobenzonitrile in organic synthesis is used to synthesize 4-iodobenzonitrile by light-induced aromatic Finkelstein iodination. It can also be used as a test compound for aryl halides to develop more green reaction conditions for Suzuki cross-coupling between aryl halides and Phenylboronic acids. 4-bromobenzonitrile is classified as an organic nitrile, which is a commonly used solvent and can be further reacted for various applications, such as the manufacture of polymers and pharmaceutical intermediates and other organic chemicals. |
| Application | p-bromophenonitrile, also known as 4-bromophenonitrile, is an important Bromo fine chemical, mainly used in the field of medicine and organic synthesis, used as pharmaceutical intermediates, pigment intermediates. |
| preparation | 1. Synthesis of p-bromobenzaldehyde oxime p-bromobenzaldehyde, hydroxylamine hydrochloride and water were added in a certain proportion to a flask equipped with a stirrer, a condenser and a thermometer, heated and stirred, and reacted at 70-75 ° C. For 1 hour. The white solid was obtained by cooling, filtering and drying, and prepared for the next experiment. The purity of the solid was 99.2% by gas chromatography. 2. Synthesis of p-bromobenzonitrile the p-bromobenzaldehyde oxime and the formic acid dried over anhydrous sodium sulfate were put into a flask with a stirrer, a condenser and a thermometer in a certain proportion, refluxed for 1.5 h under stirring, cooled, filtered, the filter cake was washed with water until neutral to give a white solid with a purity of 99.3% as determined. The 100 ° C. To 105 ° C. Fraction was collected by atmospheric distillation after the formic acid filtrate was mixed for several times, and then dried over anhydrous sodium sulfate. |
| production method | ① cuprous cyanide double salt solution 208g(2.1mol) cuprous chloride was suspended in 1L of water, and then 35g(98%,7.1mol) a solution of sodium cyanide dissolved in 1L of water is added with stirring, and the cuprous chloride is changed to cuprous cyanide, which is then dissolved (colorless) with an excess of sodium cyanide and with the complex of the double salt formed, and the reaction is exothermic, cooling is not required. ② diazotization? 1.15 (relative density 31%,) hydrochloric acid was added to ml of water, heated to 70 ℃, and 345g(2mol) of p-bromoaniline was added under stirring, and dissolved in Hydrochloride by fully stirring, then 200ml of industrial hydrochloric acid was added, and fine crystals were precipitated after cooling. Internal ice was added to control about 6 ° C., and a solution of 142g(2mol) of sodium nitrite dissolved in 200ml of water was slowly added with stirring from the liquid surface through a separatory funnel. After the addition, stirring was continued for 10min, at which time the reaction volume was 3L (there was a small amount of suspended undissolved, which appeared to be much, but there was little suspended matter by filtration, which was the diazoamino compound). The diazonium salt solution was slowly added to the cuprous cyanide solution which was warmed to 50-60 ° C. With stirring, and reacted immediately to release nitrogen gas. The product of the first addition of 1/3 of the diazonium salt solution was a brown-red oil (fluid), and a brown-red solid was formed shortly after the addition was continued, and the mixture was stirred for 0.5h after the addition was completed. After standing for 3H, it was filtered off, washed with water and air-dried to give 360g of product. Add 20g of sodium bisulfite to water vapor distillation of the brown-red product in a 2L three-necked flask, and collect the 6-8L distillate until there is no distillation (about 6h), and filter out the crystals, 210g of product were obtained after air-drying. The melting point was 102-110 °c. |
Last Update：2024-04-09 20:52:54
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