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126208-61-5

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Basic Information
CAS No.: 126208-61-5
Name: 5-tert-Butyl-2-phenyl-2H-pyrazol-3-ylamine
Article Data: 17
Molecular Structure:
Molecular Structure of 126208-61-5 (5-tert-Butyl-2-phenyl-2H-pyrazol-3-ylamine)
Formula: C13H17N3
Molecular Weight: 215.298
Synonyms: 3-tert-Butyl-1-phenyl-1H-pyrazol-5-amine;
Density: 1.07 g/cm3
Melting Point: 59-61°C
Boiling Point: 356.3 °C at 760 mmHg
Flash Point: 169.3 °C
Hazard Symbols: Xn
Risk Codes: 22
PSA: 43.84000
LogP: 3.33320
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Specification

The 3-tert-Butyl-1-phenyl-1H-pyrazol-5-amine with the cas number 126208-61-5 is also called 5-tert-Butyl-2-phenyl-2H-pyrazol-3-ylamine. The IUPAC name is 5-tert-butyl-2-phenylpyrazol-3-amine. Its molecular formula is C13H17N3.

The properties of the chemical are: (1)ACD/LogP: 2.52; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 21.06 Å2; (7)Index of Refraction: 1.577; (8)Molar Refractivity: 66.25 cm3; (9)Molar Volume: 199.9 cm3; (10)Polarizability: 26.26×10-24cm3; (11)Surface Tension: 39.1 dyne/cm; (12)Enthalpy of Vaporization: 60.15 kJ/mol; (13)Vapour Pressure: 2.95×10-5 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: n1c(cc(n1c2ccccc2)N)C(C)(C)C
(2)InChI: InChI=1/C13H17N3/c1-13(2,3)11-9-12(14)16(15-11)10-7-5-4-6-8-10/h4-9H,14H2,1-3H3
(3)InChIKey: GFWSTBBSSBVVQP-UHFFFAOYAX