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5-Methyl-2-phenyl-1,2-dihydropyrazol-3-one

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Name

5-Methyl-2-phenyl-1,2-dihydropyrazol-3-one

EINECS 243-261-8
CAS No. 19735-89-8 Density 1.179 g/cm3
PSA 37.79000 LogP 1.47400
Solubility N/A Melting Point 128°C
Formula C10H10N2O Boiling Point 276.448 °C at 760 mmHg
Molecular Weight 174.202 Flash Point 120.991 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 19735-89-8 (1,2-Dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one) Hazard Symbols N/A
Synonyms

3-Pyrazolin-5-one,3-methyl-1-phenyl- (7CI,8CI);1,2-Dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one;1-Phenyl-3-methyl-D3-pyrazol-5-one;2,3-Dihydro-5-methyl-2-phenyl-1H-pyrazol-3-one;3-Methyl-1-phenylpyrazolone;N-Demethylantipyrine;N-Desmethylantipyrine;

Article Data 62

5-Methyl-2-phenyl-1,2-dihydropyrazol-3-one Specification

The 5-Methyl-2-phenyl-1,2-dihydropyrazol-3-one, with the CAS registry number 19735-89-8 and EINECS registry number 243-261-8, has the systematic name of 5-methyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one. And the molecular formula of the chemical is C10H10N2O.

The characteristics of this chemical are as followings: (1)ACD/LogP: 1.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.72; (4)ACD/LogD (pH 7.4): 1.72; (5)ACD/BCF (pH 5.5): 11.86; (6)ACD/BCF (pH 7.4): 11.86; (7)ACD/KOC (pH 5.5): 204.35; (8)ACD/KOC (pH 7.4): 204.36; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 23.55 Å2; (13)Index of Refraction: 1.586; (14)Molar Refractivity: 49.63 cm3; (15)Molar Volume: 147.7 cm3; (16)Polarizability: 19.67×10-24cm3; (17)Surface Tension: 42.8 dyne/cm; (18)Density: 1.178 g/cm3; (19)Flash Point: 121 °C; (20)Enthalpy of Vaporization: 51.5 kJ/mol; (21)Boiling Point: 276.4 °C at 760 mmHg; (22)Vapour Pressure: 0.0048 mmHg at 25°C.

Uses of 5-Methyl-2-phenyl-1,2-dihydropyrazol-3-one: It can react with tetrahydrothiophene 1-oxide to produce (2,3-Dihydro-5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-tetrahydrothiopheniumperchlorat. This reaction will need reagent TFA and aq. LiCLO4, and the menstruum CH2Cl2. And the yield is about 92%.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C2\C=C(/NN2c1ccccc1)C
(2)InChI: InChI=1/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-7,11H,1H3
(3)InChIKey: KZQYIMCESJLPQH-UHFFFAOYAA

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