P-FLUOROPHENYLACETONITRILE
4-Fluorophenylacetonitrile
CAS: 459-22-3
Molecular Formula: C8H6FN
P-FLUOROPHENYLACETONITRILE - Names and Identifiers
| Name | 4-Fluorophenylacetonitrile |
| Synonyms | P-FLUOROBENZYL CYANIDE p-Fluorobenzyl nitrile 4-Fluorobenzyl cyanide PARA-FLUOROBENZYL CYANIDE Para-Fluorobenzyl cyanide P-FLUOROPHENYLACETONITRILE p-Fluorophenylacetonitrile 4-Fluorophenylacetonitrile (p-fluorophenyl)-acetonitril The fluorine benzene acetonitrile 4-Fluorophenylacetic acid nitrile 4-Fluorophenylacetonitrile,4-Fluorobenzyl cyanide |
| CAS | 459-22-3 |
| EINECS | 207-286-8 |
| InChI | InChI=1/C8H6FN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2 |
| InChIKey | JHQBLYITVCBGTO-UHFFFAOYSA-N |
P-FLUOROPHENYLACETONITRILE - Physico-chemical Properties
| Molecular Formula | C8H6FN |
| Molar Mass | 135.14 |
| Density | 1.126 g/mL at 25 °C (lit.) |
| Melting Point | 86°C |
| Boling Point | 119-120 °C/18 mmHg (lit.) |
| Flash Point | 227°F |
| Vapor Presure | 0.0535mmHg at 25°C |
| Appearance | Liquid |
| Color | Clear colorless to light yellow |
| Exposure Limit | NIOSH: IDLH 25 mg/m3 |
| BRN | 1907764 |
| Storage Condition | Inert atmosphere,Room Temperature |
| Refractive Index | n20/D 1.5002(lit.) |
| Use | For Organic synthesis |
P-FLUOROPHENYLACETONITRILE - 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. R20/21/22/36/37/38 - R20/20/22 - |
| Safety Description | S26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. S36 - Wear suitable protective clothing. S24/25 - Avoid contact with skin and eyes. S26/36/37/39 - |
| UN IDs | UN 3276 6.1/PG 3 |
| WGK Germany | 3 |
| RTECS | AM0210000 |
| TSCA | T |
| HS Code | 29269090 |
| Hazard Note | Toxic |
| Hazard Class | 6.1 |
| Packing Group | III |
P-FLUOROPHENYLACETONITRILE - Reference Information
| NIST chemical information | information provided by: webbook.nist.gov (external link) |
| EPA chemical substance information | information provided by: ofmpeb.epa.gov (external link) |
| Use | p-fluorophenylacetonitrile is a phenylacetonitrile compound. Phenylacetonitrile compounds have a wide range of uses, for example, phenylacetonitrile can be used as a raw material for the production of phoxim, rice, penicillin, phenobarbital and kebiqing drugs. P-fluorophenylacetonitrile can be used for the preparation of aprepitant. Aprepitant is a highly selective neurokinin -1 receptor antagonist, which combines with neurokinin -1 receptor in the brain to exert antiemetic effect. for organic synthesis |
| preparation | in the reaction tube, mmol of cuprous iodide and of toluene solvent were added, and the mixture was stirred for 1 minute; then 0.5mmol of K4[Fe(CN)6], 1mmol of benzyl p-fluorochloride and 0.7ml of toluene were added. The reaction tube was sealed and stirred at 180 °c for 20H. After the reaction system is cooled to room temperature, 1mL of acetophenone in dichloromethane (0.8mmol/mL) is added as an internal standard, stirred evenly and left for more than 1 hour, and the supernatant is taken for gas chromatography analysis, the yield of p-fluorophenylacetonitrile was 85%. The molecular ion peak (M +) of p-fluorophenylacetonitrile was 135.05 in theory and 135.1 in measurement. |
Last Update：2024-04-09 20:48:19
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