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| | Trifluoro-p-tolunitrile Chemical Properties |
| Melting point | 39-41 °C(lit.) | | Boiling point | 80-81 °C20 mm Hg(lit.) | | density | 1.278 g/mL at 25 °C(lit.) | | refractive index | n20/D 1.4583(lit.) | | Fp | 161 °F | | storage temp. | Sealed in dry,Room Temperature | | Water Solubility | Insoluble in water | | solubility | soluble in Chloroform, Methanol | | form | powder to lump to clear liquid | | color | White or Colorless to Light yellow | | Specific Gravity | 1.278 | | Sensitive | Lachrymatory | | BRN | 2046478 | | InChI | 1S/C8H4F3N/c9-8(10,11)7-3-1-6(5-12)2-4-7/h1-4H | | InChIKey | DRNJIKRLQJRKMM-UHFFFAOYSA-N | | SMILES | FC(F)(F)c1ccc(cc1)C#N | | CAS DataBase Reference | 455-18-5(CAS DataBase Reference) | | NIST Chemistry Reference | 4-Trifluoromethylbenzoic acid nitrile(455-18-5) | | EPA Substance Registry System | Benzonitrile, 4-(trifluoromethyl)- (455-18-5) |
| Hazard Codes | Xn,F | | Risk Statements | 20/21/22-11 | | Safety Statements | 36/37-45-36 | | RIDADR | UN 1325 4.1/PG 2 | | WGK Germany | 3 | | Hazard Note | Lachrymatory | | TSCA | TSCA listed | | HazardClass | 6.1 | | PackingGroup | III | | HS Code | 29269095 | | Storage Class | 4.1B - Flammable solid hazardous materials | | Hazard Classifications | Acute Tox. 4 Dermal
Acute Tox. 4 Inhalation
Acute Tox. 4 Oral
Flam. Sol. 1 |
| | Trifluoro-p-tolunitrile Usage And Synthesis |
| Preparation | nitrogen-protected flask, thermometer, and stirrer were installed. 200 mL of acetonitrile, 6.6 g (25 mmol) of triphenylphosphine, and 10 mmol of anhydrous nickel chloride (dried under vacuum at 100 °C with 2.4 g NiCl₂·6H₂O until yellow, requiring approximately 6–9 h) were added. Under nitrogen protection, the mixture was heated to reflux in an oil bath (80–82 °C) and stirred for 10 min until the solution turned dark green. The mixture was cooled to room temperature, and 4.3 g (60 mmol) of zinc powder was added. The reaction proceeded until an orange-yellow precipitate formed. The temperature was then raised to 45 °C, and the reaction proceeded for 0.5 h. 122.4 g (0.68 mol) of p-chlorotrifluorotoluene was added, and the mixture was stirred for 5 min. 44.2 g (0.68 mol) of potassium cyanide was then added, and the solution immediately turned yellow-green. The reaction was continued at this temperature with stirring. Gas chromatography monitoring showed that after 15 h, the conversion rate of p-chlorotrifluorotoluene was 82.7%, the hydrogenated dehalogenated trifluorotoluene was 0.4%, and the biphenyl product 4,4'-ditrifluoromethylbiphenyl was 0.8%. Anhydrous potassium carbonate was added and stirred for 5 min. The mixture was filtered, and the filtrate was an orange-red solution. Vacuum distillation yielded white Trifluoro-p-tolunitrile crystals. | | Chemical Properties | white to light yellow crystal powder | | Uses | 4-(Trifluoromethyl)benzonitrile is used in the synthesis of quinazolines for amidines. Also used in the synthesis of s-transferase p1-1 and cancer cell proliferation. | | General Description | 4-(Trifluoromethyl)benzonitrile is a key intermediate in the synthesis of fluvoxamine. It participates in nickel-catalyzed arylcyanation reaction of 4-octyne. |
| | Trifluoro-p-tolunitrile Preparation Products And Raw materials |
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