5-PHENYL-3-(TRIFLUOROMETHYL)PYRAZOLE

The CAS register number of 1H-Pyrazole,3-phenyl-5-(trifluoromethyl)- is 4027-54-7. It also can be called as 5-Phenyl-3-(trifluormethyl)-1H-pyrazol and the systematic name about this chemical is 3-phenyl-5-(trifluoromethyl)-1H-pyrazole. The molecular formula about this chemical is C₁₀H₇F₃N₂ and the molecular weight is 212.17.

Physical properties about 1H-Pyrazole,3-phenyl-5-(trifluoromethyl)- are: (1)ACD/LogP: 3.13; (2)ACD/LogD (pH 5.5): 3.13; (3)ACD/LogD (pH 7.4): 3.13; (4)ACD/BCF (pH 5.5): 140.95; (5)ACD/BCF (pH 7.4): 140.67; (6)ACD/KOC (pH 5.5): 1202.03; (7)ACD/KOC (pH 7.4): 1199.58; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 17.82Ų; (12)Index of Refraction: 1.517; (13)Molar Refractivity: 48.34 cm³; (14)Molar Volume: 159.7 cm³; (15)Polarizability: 19.16x10^-24cm³; (16)Surface Tension: 36 dyne/cm; (17)Flash Point: 156.4 °C; (18)Enthalpy of Vaporization: 55.52 kJ/mol; (19)Boiling Point: 335.1 °C at 760 mmHg; (20)Vapour Pressure: 0.000238 mmHg at 25°C.

Preparation:Preparation: this chemical can be prepared by 1-trifluoromethyl-1-oxo-3-phenyl-propyne at heating. This reaction will need reagent hydrazine and solvent benzene. The yield is about 76%.

Uses of 1H-Pyrazole,3-phenyl-5-(trifluoromethyl)-: it can be used to produce 1-nitro-3-phenyl-5-trifluoromethylpyrazole at temperature of 20 - 25 ℃. This reaction will need reagent aq. Cu(NO₃)₂ and solvent acetic anhydride with reaction time of 1.5 hours. The yield is about 75%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1cc(nn1)c2ccccc2
(2)InChI: InChI=1/C10H7F3N2/c11-10(12,13)9-6-8(14-15-9)7-4-2-1-3-5-7/h1-6H,(H,14,15)
(3)InChIKey: KJKWJOAARUHGNU-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C10H7F3N2/c11-10(12,13)9-6-8(14-15-9)7-4-2-1-3-5-7/h1-6H,(H,14,15)
(5)Std. InChIKey: KJKWJOAARUHGNU-UHFFFAOYSA-N