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141665-17-0

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Basic Information
CAS No.: 141665-17-0
Name: 1-Methyl-5-t-butylpyrazole
Molecular Structure:
Molecular Structure of 141665-17-0 (1-Methyl-5-t-butylpyrazole)
Formula: C8H14N2
Molecular Weight: 138.213
Synonyms: 1-Methyl-5-t-butylpyrazole;
Density: 0.92 g/cm3
Boiling Point: 194 °C at 760 mmHg
Flash Point: 71.1 °C
PSA: 17.82000
LogP: 1.71760
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  • 1H-Pyrazole,5-(1,1-dimethylethyl)-1-methyl-

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Specification

The 1H-Pyrazole,5-(1,1-dimethylethyl)-1-methyl-, with the CAS registry number 141665-17-0, is also known as 1-Methyl-5-t-butylpyrazole. This chemical's molecular formula is C8H14N2 and molecular weight is 138.21. What's more, its IUPAC name is 5-tert-butyl-1-methylpyrazole.

Physical properties of 1H-Pyrazole,5-(1,1-dimethylethyl)-1-methyl- are: (1)ACD/LogP: 1.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.85; (4)ACD/LogD (pH 7.4): 1.86; (5)ACD/BCF (pH 5.5): 15.1; (6)ACD/BCF (pH 7.4): 15.14; (7)ACD/KOC (pH 5.5): 242.84; (8)ACD/KOC (pH 7.4): 243.42; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 17.82 Å2; (13)Index of Refraction: 1.493; (14)Molar Refractivity: 43.66 cm3; (15)Molar Volume: 150 cm3; (16)Polarizability: 17.3×10-24cm3; (17)Surface Tension: 28.6 dyne/cm; (18)Density: 0.92 g/cm3; (19)Flash Point: 71.1 °C; (20)Enthalpy of Vaporization: 41.26 kJ/mol; (21)Boiling Point: 194 °C at 760 mmHg; (22)Vapour Pressure: 0.631 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: n1ccc(n1C)C(C)(C)C
(2)Std. InChI: InChI=1S/C8H14N2/c1-8(2,3)7-5-6-9-10(7)4/h5-6H,1-4H3
(3)Std. InChIKey: ALCTZBPSAKAYDD-UHFFFAOYSA-N