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1-Acetyl-5-phenyl-3-(trifluoromethyl)-1H-pyrazole

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Name

1-Acetyl-5-phenyl-3-(trifluoromethyl)-1H-pyrazole

EINECS N/A
CAS No. 198348-94-6 Density 1.3 g/cm3
PSA 34.89000 LogP 3.22900
Solubility N/A Melting Point 77 °C
Formula C12H9F3N2O Boiling Point 354.2 °C at 760 mmHg
Molecular Weight 254.211 Flash Point 168 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 198348-94-6 (1-ACETYL-5(3)-PHENYL-3(5)-(TRIFLUOROMETHYL)PYRAZOLE) Hazard Symbols IrritantXi
Synonyms

1H-Pyrazole,1-acetyl-3-phenyl-5-(trifluoromethyl)- (9CI);

Article Data 3

1-Acetyl-5-phenyl-3-(trifluoromethyl)-1H-pyrazole Specification

The 1-Acetyl-5-phenyl-3-(trifluoromethyl)-1H-pyrazole, with the CAS registry number 198348-94-6, is also known as Ethanone, 1-[5-phenyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]-. This chemical's molecular formula is C12H9F3N2O and formula weight is 254.21. What's more, its systematic name is called 1-acetyl-5-phenyl-3-(trifluoromethyl)-1H-pyrazole.

Physical properties of 1-Acetyl-5-phenyl-3-(trifluoromethyl)-1H-pyrazole: (1)ACD/LogP: 3.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.35; (4)ACD/LogD (pH 7.4): 3.35; (5)ACD/BCF (pH 5.5): 205.83; (6)ACD/BCF (pH 7.4): 205.83; (7)ACD/KOC (pH 5.5): 1576.22; (8)ACD/KOC (pH 7.4): 1576.22; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.534; (13)Molar Refractivity: 60.57 cm3; (14)Molar Volume: 194.7 cm3; (15)Surface Tension: 35.5 dyne/cm; (16)Density: 1.3 g/cm3; (17)Melting Point: 77 °C; (18)Flash Point: 168 °C; (19)Enthalpy of Vaporization: 59.92 kJ/mol; (20)Boiling Point: 354.2 °C at 760 mmHg; (21)Vapour Pressure: 3.41E-05 mmHg at 25°C.

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

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(n2nc(cc2c1ccccc1)C(F)(F)F)C
(2)InChI: InChI=1/C12H9F3N2O/c1-8(18)17-10(9-5-3-2-4-6-9)7-11(16-17)12(13,14)15/h2-7H,1H3
(3)InChIKey: AQFXIWDRLHRFIC-UHFFFAOYAP

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