Name: 3-TERT-BUTYL-1-PHENYL-2-PYRAZOLIN-5-ONE
SKU: 6631-89-6

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Basic Information

Molecular Structure:
CAS No.:	6631-89-6
Name:	3-TERT-BUTYL-1-PHENYL-2-PYRAZOLIN-5-ONE
Article Data:	11

Formula:	C₁₃H₁₆N₂O
Molecular Weight:	216.283
Synonyms:	5-tert-Butyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one;3-t-Butyl-1-phenyl-2-pyrazolin-5-one;
Density:	1.07 g/cm³
Melting Point:	105-108 °C
Boiling Point:	353.6 °C at 760 mmHg
Flash Point:	167.7 °C
Hazard Symbols:	Xi
PSA:	32.67000
LogP:	2.32600

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Specification

The CAS register number of 3H-Pyrazol-3-one,5-(1,1-dimethylethyl)-2,4-dihydro-2-phenyl- is 6631-89-6. It also can be called as 3-t-Butyl-1-phenyl-2-pyrazolin-5-one and the systematic name about this chemical is 5-tert-butyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one. The molecular formula about this chemical is C₁₃H₁₆N₂O and the molecular weight is 216.28.

Physical properties about 3H-Pyrazol-3-one,5-(1,1-dimethylethyl)-2,4-dihydro-2-phenyl- are: (1)ACD/LogP: 1.66; (2)#H bond acceptors: 3; (3)#Freely Rotating Bonds: 2; (4)Polar Surface Area: 32.67 Å²; (5)Index of Refraction: 1.564; (6)Molar Refractivity: 65.19 cm³; (7)Molar Volume: 200.4 cm³; (8)Polarizability: 25.84x10^-24cm³; (9)Surface Tension: 38.3 dyne/cm; (10)Density: 1.07 g/cm³; (11)Flash Point: 167.7 °C; (12)Enthalpy of Vaporization: 59.85 kJ/mol; (13)Boiling Point: 353.6 °C at 760 mmHg; (14)Vapour Pressure: 3.54E-05 mmHg at 25 °C.

Preparation: this chemical can be prepared by phenylhydrazine and 5,5-dimethyl-3-oxo-hexanoic acid ethyl ester. This reaction will need heating. The reaction time is 1 hour. The yield is about 75%.

Uses of 3H-Pyrazol-3-one,5-(1,1-dimethylethyl)-2,4-dihydro-2-phenyl-: it can be used to produce N-[1-(3-tert-butyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)-2,2,2-trichloro-ethyl]-acetamide with N-(2,2,2-Trichloroethylidene)acetamide. This reaction will need solvent of benzene. This reaction needs heating. The reaction time is 2 hours. The yield is about 87%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1N(/N=C(\C1)C(C)(C)C)c2ccccc2
(2)InChI: InChI=1/C13H16N2O/c1-13(2,3)11-9-12(16)15(14-11)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
(3)InChIKey: NOSULZKBEJXMKJ-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C13H16N2O/c1-13(2,3)11-9-12(16)15(14-11)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
(5)Std. InChIKey: NOSULZKBEJXMKJ-UHFFFAOYSA-N