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| | 4-NITRO-2-(TRIFLUOROMETHYL)BENZONITRILE Basic information |
| | 4-NITRO-2-(TRIFLUOROMETHYL)BENZONITRILE Chemical Properties |
| Melting point | 49-53 °C(lit.) | | Boiling point | 297.7±40.0 °C(Predicted) | | density | 1.49±0.1 g/cm3(Predicted) | | Fp | >230 °F | | storage temp. | Sealed in dry,Room Temperature | | form | powder to crystal | | color | White to Yellow to Green | | BRN | 2281014 | | InChI | 1S/C8H3F3N2O2/c9-8(10,11)7-3-6(13(14)15)2-1-5(7)4-12/h1-3H | | InChIKey | AGKQJEFSEQHGTA-UHFFFAOYSA-N | | SMILES | [O-][N+](=O)c1ccc(C#N)c(c1)C(F)(F)F | | CAS DataBase Reference | 320-47-8(CAS DataBase Reference) |
| Hazard Codes | Xi,T | | Risk Statements | 36/37/38 | | Safety Statements | 26-36 | | RIDADR | 3276 | | WGK Germany | 3 | | Hazard Note | Harmful | | HazardClass | 6.1 | | PackingGroup | III | | HS Code | 29269090 | | Storage Class | 11 - Combustible Solids | | Hazard Classifications | Eye Irrit. 2
Skin Irrit. 2
STOT SE 3 |
| | 4-NITRO-2-(TRIFLUOROMETHYL)BENZONITRILE Usage And Synthesis |
| Chemical Properties | white to light yellow crystal powder | | Uses | 4-Nitro-2-(trifluoromethyl)benzonitrile is a benzonitrile derivative containing trifluoromethyl and nitro substituents at the 2 and 4 positions. It can be used as an electrochemical material for lithium ion battery research. In the field of organic synthesis, it is also used in the preparation of substituted phenoxyphenyl ketones, which can be further reacted to obtain substituted 1-[4-phenoxy-2-(haloalkyl)phenyl]-2-(1,2,4-triazol-1-yl)ethanol compounds. | | Synthesis | Potassium cyanide was added to an anhydrous acetonitrile solution of 2-chloro-5-iodobenzene 4-nitro-2-(trifluoromethyl)aniline at room temperature, and the mixture was heated at 60C for 25 min. with the addition of an aqueous saturated sodium thiosulfate solution (20 )
mL), the mixture was concentrated under reduced pressure to remove most of the acetonitrile, and the aqueous phase was extracted with ethyl acetate (4 x 10 mL). The combined organics were dried over anhydrous magnesium sulfate. It was filtered and concentrated under reduced pressure to give a solid. The solid was preloaded onto silica. The residue was purified by fast column chromatography, eluting with 40 g of silica and 0-10% heptane solution with ethyl acetate. The fractions with the product were combined and evaporated to obtain the product 4-nitro-2-(trifluoromethyl)benzonitrile. |
| | 4-NITRO-2-(TRIFLUOROMETHYL)BENZONITRILE Preparation Products And Raw materials |
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