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Basic Information
CAS No.: 52096-24-9
Name: 1-Butyl-1H-pyrazole
Molecular Structure:
Molecular Structure of 52096-24-9 (1-Butyl-1H-pyrazole)
Formula: C7H12N2
Molecular Weight: 124.186
Synonyms: n-Butylpyrazole;1H-pyrazole, 1-butyl-;1-Butyl-1H-pyrazole;
Density: 0.94 g/cm3
Boiling Point: 184.2 °C at 760 mmHg
Flash Point: 65.2 °C
PSA: 17.82000
LogP: 1.68320
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Specification

The CAS register number of 1-Butylpyrazole is 52096-24-9. It also can be called as 1H-pyrazole, 1-butyl- and the systematic name about this chemical is 1-butyl-1H-pyrazole. The molecular formula about this chemical is C7H12N2 and the molecular weight is 124.1836.

Physical properties about 1-Butylpyrazole are: (1)ACD/LogP: 1.76; (2)ACD/LogD (pH 5.5): 1.76; (3)ACD/LogD (pH 7.4): 1.76; (4)ACD/BCF (pH 5.5): 12.83; (5)ACD/BCF (pH 7.4): 12.84; (6)ACD/KOC (pH 5.5): 216.13; (7)ACD/KOC (pH 7.4): 216.32; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 17.82 Å2; (11)Index of Refraction: 1.508; (12)Molar Refractivity: 39.07 cm3; (13)Molar Volume: 131 cm3; (14)Polarizability: 15.49x10-24cm3; (15)Surface Tension: 33.8 dyne/cm; (16)Density: 0.94 g/cm3; (17)Flash Point: 65.2 °C; (18)Enthalpy of Vaporization: 40.32 kJ/mol; (19)Boiling Point: 184.2 °C at 760 mmHg; (20)Vapour Pressure: 1.02 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: n1cccn1CCCC
(2)InChI: InChI=1/C7H12N2/c1-2-3-6-9-7-4-5-8-9/h4-5,7H,2-3,6H2,1H3
(3)InChIKey: FMPJPCHSXGNEMD-UHFFFAOYAD
(4)Std. InChI: InChI=1S/C7H12N2/c1-2-3-6-9-7-4-5-8-9/h4-5,7H,2-3,6H2,1H3
(5)Std. InChIKey: FMPJPCHSXGNEMD-UHFFFAOYSA-N