5-CYANO-2-FLUOROBENZOTRIFLUORIDE
4-fluoro-3-(trifluoromethyl)benzonitrile
CAS: 67515-59-7
Molecular Formula: C8H3F4N
5-CYANO-2-FLUOROBENZOTRIFLUORIDE - Names and Identifiers
| Name | 4-fluoro-3-(trifluoromethyl)benzonitrile |
| Synonyms | BUTTPARK 45 1-76 5-CYANO-2-FLUOROBENZOTRIFLUORIDE à,à,à,4-tetrafluoro-m-tolunitrile 3-Trifluoromethyl-4-fluorobenzonitrile 4-Fluoro-3-Trifluoromethylbenzonitrile 4-Fluoro-3-(Trifluromethyl)Benzonitrile 4-Fluoro-3-(trifluoromethyl)benzonitrile 3-(TRIFLUOROMETHYL)-4-FLUOROBENZONITRILE 4-fluoro-3-(trifluoromethyl)benzonitrile 4-FLUORO-3-(TRIFLUOROMETHYL)BENZONITRILE 4-Fluoro-3-Trifluoromethylbenzonitrile 3-Trifluoromethyl-4-fluorobenzonitrile 5-Cyano-2-fluorobenzotrifluoride~alpha,alpha,alpha,4-Tetrafluoro-m-tolunitrile |
| CAS | 67515-59-7 |
| InChI | InChI=1/C8H3F4N/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h1-3H |
5-CYANO-2-FLUOROBENZOTRIFLUORIDE - Physico-chemical Properties
| Molecular Formula | C8H3F4N |
| Molar Mass | 189.11 |
| Density | 1,323 g/cm |
| Melting Point | 66 °C |
| Boling Point | 194°C |
| Flash Point | 193-195°C |
| Water Solubility | Insoluble in water. |
| Vapor Presure | 0.291mmHg at 25°C |
| BRN | 1960344 |
| Storage Condition | Sealed in dry,Room Temperature |
| Refractive Index | 1.443 |
5-CYANO-2-FLUOROBENZOTRIFLUORIDE - 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. S36/37/39 - Wear suitable protective clothing, gloves and eye/face protection. S45 - In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) S36 - Wear suitable protective clothing. S36/37 - Wear suitable protective clothing and gloves. S23 - Do not breathe vapour. S9 - Keep container in a well-ventilated place. |
| UN IDs | 3276 |
| HS Code | 29269090 |
| Hazard Note | Toxic |
| Hazard Class | 6.1 |
| Packing Group | III |
5-CYANO-2-FLUOROBENZOTRIFLUORIDE - Reference Information
| Introduction | 4-fluoro-3-trifluoromethylbenzonitrile is a 3-trifluoromethyl 4-halobenzonitrile compound. 3-Trifluoromethyl 4-halobenzonitrile is an important component of many dyes, herbicides, pharmaceuticals and natural compounds, and is also an important organic synthesis intermediate. Its cyano group can be converted into ketone, amide, carboxylic acid, imine ester, carboxylic acid ester, thioamide and a series of compounds. |
| preparation | 10 mmol of 3-trifluoromethyl -4-haloaniline is dissolved in 10mL of micro-hot glacial acetic acid, 2.5 mL of 12 mol · L-1 sulfuric acid solution is slowly added, stirred and dissolved into burnt yellow solution, then cooled to 0~5 in an ice salt bath, and stirred into white paste, then drop 10ml 2mol · L-1 NaNO2 solution cooled to 0~5 ℃ into white paste (about 30 min ) to form red-brown diazonium salt solution until the starch potassium iodide test paper test solution is blue, and finally neutralize glacial acetic acid with Na2CO3 to pH = 7.0. It is directly used in the synthesis of the target compound without separation and precipitation. Dissolve 0.84g(2 mmo1) K3[Fe(CN)6] in 20mL of distilled water, add 4.5mmol ethylenediamine and 1.5 mmolCu (OAc)2 to it, stir for 1 h at room temperature, then transfer to an ice salt bath and cool to 0-5 ℃. The above diazonium salt solution was added dropwise to K3[Fe(CN)6] solution (about 1 h), and stirred continuously for 2 h under the cooling of ice salt bath, resulting in reddish brown precipitation. The precipitate is filtered out, the solid is washed with dichloromethane, the organic phase is collected, the aqueous phase is extracted with 1/3 volume of dichloromethane twice, the organic phase is collected, and the organic phase is combined twice, the column is concentrated under reduced pressure, and the product is separated by elution (petroleum ether: ethyl acetate = 20:1). |
| use | for pharmaceutical intermediates |
Last Update：2024-04-09 02:00:02
