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Ethanone, 1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)-

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Ethanone, 1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)-

EINECS 228-091-4
CAS No. 6123-63-3 Density 1.11 g/cm3
PSA 34.89000 LogP 2.38330
Solubility N/A Melting Point 103-105°C
Formula C12H12N2O Boiling Point 328.9 °C at 760 mmHg
Molecular Weight 200.24 Flash Point 152.7 °C
Transport Information N/A Appearance N/A
Safety 26-36/37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 6123-63-3 (4-ACETYL-5-METHYL-1-PHENYLPYRAZOLE) Hazard Symbols N/A
Synonyms

Ketone,methyl 5-methyl-1-phenylpyrazol-4-yl (8CI);1-(5-Methyl-1-phenyl-1H-pyrazol-4-yl)ethanone;1-Phenyl-4-acetyl-5-methylpyrazole;4-Acetyl-5-methyl-1-phenylpyrazole;NSC 140728;

Article Data 21

Ethanone, 1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)- Specification

This chemical is called Ethanone, 1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)-, and its systematic name is 1-(5-Methyl-1-phenyl-1H-pyrazol-4-yl)ethan-1-one. With the molecular formula of C12H12N2O, its molecular weight is 200.24. The CAS registry number of this chemical is 6123-63-3.

Other characteristics of the Ethanone, 1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)- can be summarised as followings: (1)ACD/LogP: 2.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.02; (4)ACD/LogD (pH 7.4): 2.02; (5)ACD/BCF (pH 5.5): 20.27; (6)ACD/BCF (pH 7.4): 20.27; (7)ACD/KOC (pH 5.5): 300; (8)ACD/KOC (pH 7.4): 300; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 34.89 Å2; (13)Index of Refraction: 1.584; (14)Molar Refractivity: 60.24 cm3; (15)Molar Volume: 179.7 cm3; (16)Polarizability: 23.88×10-24cm3; (17)Surface Tension: 40.1 dyne/cm; (18)Density: 1.11 g/cm3; (19)Flash Point: 152.7 °C; (20)Enthalpy of Vaporization: 57.14 kJ/mol; (21)Boiling Point: 328.9 °C at 760 mmHg; (22)Vapour Pressure: 0.000184 mmHg at 25°C.

Production method of this chemical: The Ethanone, 1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)- could be obtained by the reactants of phenylhydrazine and 3-ethoxymethylene-pentane-2,4-dione. This reaction needs the reagent of diethyl ether.

Uses of this chemical: The Ethanone, 1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)- could react with phenylhydrazine, and obtain the 1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)-ethanone-phenylhydrazone. This reaction needs the solvent of ethanol. The yield is 83 %. In addition, this reaction should be taken for 6 hours with the heating.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating 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(c2cnn(c1ccccc1)c2C)C
2.InChI: InChI=1/C12H12N2O/c1-9-12(10(2)15)8-13-14(9)11-6-4-3-5-7-11/h3-8H,1-2H3
3.InChIKey: FZEDJUVQMGBVRC-UHFFFAOYAZ

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