Benzonitrile, 3,5-difluoro- (9CI)
3,5-Difluorobenzonitrile
CAS: 64248-63-1
Molecular Formula: C7H3F2N
Benzonitrile, 3,5-difluoro- (9CI) - Names and Identifiers
| Name | 3,5-Difluorobenzonitrile |
| Synonyms | LABOTEST-BB LT00847812 3,5-Difluorobenzonitril 3,5-DIFLUOROBENZONITRILE 3,5-Difluorobenzonitrile 3,5-Difluoro benzonitrile 3,5-DIFLUOROBENZEONITRILE 5-CYANO-1,3-DIFLUOROBENZENE Benzonitrile, 3,5-difluoro- (9CI) |
| CAS | 64248-63-1 |
| EINECS | 264-752-3 |
| InChI | InChI=1/C7H3F2N/c8-6-1-5(4-10)2-7(9)3-6/h1-3H |
| InChIKey | CQXZSEXZQVKCHW-UHFFFAOYSA-N |
Benzonitrile, 3,5-difluoro- (9CI) - Physico-chemical Properties
| Molecular Formula | C7H3F2N |
| Molar Mass | 139.1 |
| Density | 1.2490 (estimate) |
| Melting Point | 84-86°C(lit.) |
| Boling Point | 160 °C |
| Flash Point | 56°C |
| Water Solubility | Insoluble in water |
| Vapor Presure | 1.58mmHg at 25°C |
| Appearance | powder to crystal |
| Color | White to Almost white |
| BRN | 2082206 |
| Storage Condition | Sealed in dry,Room Temperature |
| Refractive Index | 1.486 |
| MDL | MFCD00010311 |
| Physical and Chemical Properties | White crystals. Melting Point: 84 °c -86 °c. |
Benzonitrile, 3,5-difluoro- (9CI) - Risk and Safety
| Risk Codes | R20/21/22 - Harmful by inhalation, in contact with skin and if swallowed. R36/37/38 - Irritating to eyes, respiratory system and skin. |
| Safety Description | S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S36 - Wear suitable protective clothing. S36/37/39 - Wear suitable protective clothing, gloves and eye/face protection. S36/37 - Wear suitable protective clothing and gloves. |
| UN IDs | 3276 |
| WGK Germany | 3 |
| HS Code | 29269090 |
| Hazard Note | Harmful/Irritant |
| Hazard Class | 6.1 |
| Packing Group | III |
Benzonitrile, 3,5-difluoro- (9CI) - Reference Information
| Use | 3, 5-difluorobenzonitrile is an aromatic nitrile compound, aromatic nitrile compounds have a wide range of uses, not only is an important chemical intermediates, but also some of the key components of dyes, pesticides, pharmaceuticals. 3, 5-difluorobenzonitrile can be synthesized from aryl boronic acid. It is used in medicine for the synthesis of a peptic ulcer drug, and in polyester resin as a modifying monomer to improve yellowing of the polyester resin and to improve its flexibility (softness) without changing its hardness. Medicine, pesticide, liquid crystal material intermediate |
| laboratory preparation method | under the protection of nitrogen, add 0.3mmol Cu(OAc)2 · H2O, 0.5 mmol Pd(OAc)2, 1 mmol K2CO3, 1 mmol 3, 5-difluorophenylboronic acid, 1.5 mmol K4[Fe(CN)6], 1 mmol I2 and mL dimethyl sulfoxide, the reaction vessel was sealed and then placed in an oil bath preheated to 140 ° C. And reacted for 6h with magnetic stirring. After completion of the reaction, the reaction system was cooled to room temperature, and 1mL of a dichloromethane solution of phenylacetonitrile (concentration: 0.7 mmol/mL) was added as an internal standard, and the mixture was stirred until it was well mixed and allowed to stand. The upper clear solution was taken up and the product was quantified by gas chromatography. The yield of 3, 5-difluorobenzonitrile was 88%. The product was purified by column chromatography and the structure of the product was confirmed by mass spectrometry. 3, 5-difluorobenzonitrile (C7H3F2N) mass spectrum: molecular ion peak (M +) theoretical 139.02, measured 139.1. |
Last Update：2024-04-09 20:49:11
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