4-CYANO-2-(TRIFLUOROMETHYL)ACETANILIDE

This chemical is called Acetamide, N-[4-cyano-2-(trifluoromethyl)phenyl]-, and its systematic name is N-[4-cyano-2-(trifluoromethyl)phenyl]acetamide. With the molecular formula of C₁₀H₇F₃N₂O, its molecular weight is 228.17. The CAS registry number of this chemical is 175277-96-0. Additionally, its product categories are Phenyls & Phenyl-Het.

Other characteristics of the Acetamide, N-[4-cyano-2-(trifluoromethyl)phenyl]- can be summarised as followings: (1)ACD/LogP: 1.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.58; (4)ACD/LogD (pH 7.4): 1.58; (5)ACD/BCF (pH 5.5): 9.36; (6)ACD/BCF (pH 7.4): 9.36; (7)ACD/KOC (pH 5.5): 172.54; (8)ACD/KOC (pH 7.4): 172.54; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 44.1 Å²; (13)Index of Refraction: 1.493; (14)Molar Refractivity: 49.33 cm³; (15)Molar Volume: 169.5 cm³; (16)Polarizability: 19.55×10^-24cm³; (17)Surface Tension: 40.1 dyne/cm; (18)Density: 1.34 g/cm³; (19)Flash Point: 177.3 °C; (20)Enthalpy of Vaporization: 61.64 kJ/mol; (21)Boiling Point: 369.6 °C at 760 mmHg; (22)Vapour Pressure: 1.17E-05 mmHg at 25°C.

Production method of this chemical: The Acetamide, N-[4-cyano-2-(trifluoromethyl)phenyl]- could be obtained by the reactants of hydrogen cyanide; copper(1+) salt and 4'-iodo-2'-trifluoromethyl-acetanilide. This reaction needs the solvent of hexamethylphosphoric acid triamide. The yield is 71 %. In addition, this reaction should be taken for 3 hours at the temperature of 150°C.

Uses of this chemical: The 4-amino-3-trifluoromethyl-benzoic acid could be obtained by the Acetamide, N-[4-cyano-2-(trifluoromethyl)phenyl]-. This reaction needs the reagent of 50percent NaOH, and the solvent of H₂O, ethanol. The yield is 78 %. In addition, this reaction should be taken for 5 hours. The other condition is heating.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating / harmful to eyes, respiratory system and skin. You should wear suitable protective clothing if you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1.SMILES: O=C(Nc1ccc(C#N)cc1C(F)(F)F)C
2.InChI: InChI=1/C10H7F3N2O/c1-6(16)15-9-3-2-7(5-14)4-8(9)10(11,12)13/h2-4H,1H3,(H,15,16)
3.InChIKey: OBFBGHKUUCGSPC-UHFFFAOYAA