CAS No.21252-69-7,1-OCTYLIMIDAZOLE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	21252-69-7
Name:	1-OCTYLIMIDAZOLE
Article Data:	54

Formula:	C₁₁H₂₀N₂
Molecular Weight:	180.293
Synonyms:	Imidazole,1-octyl- (6CI,8CI);1-Octylimidazole;1-n-Octylimidazole;N-Octylimidazole;
Density:	0.92 g/cm³
Boiling Point:	302.4 °C at 760 mmHg
Flash Point:	136.7 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26
PSA:	17.82000
LogP:	3.24360

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Specification

The 1H-Imidazole, 1-octyl- is an organic compound with the formula C₁₁H₂₀N₂. The IUPAC name of this chemical is 1-octylimidazole. With the CAS registry number 21252-69-7, it is also named as 1-octyl-1H-imidazole.

Physical properties about 1H-Imidazole, 1-octyl- are: (1)ACD/LogP: 3.51; (2)ACD/LogD (pH 5.5): 1.96; (3)ACD/LogD (pH 7.4): 3.34; (4)ACD/BCF (pH 5.5): 7.68; (5)ACD/BCF (pH 7.4): 183.85; (6)ACD/KOC (pH 5.5): 54.19; (7)ACD/KOC (pH 7.4): 1298.05; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 7; (10)Polar Surface Area: 17.82 Å²; (11)Index of Refraction: 1.499; (12)Molar Refractivity: 57.51 cm³; (13)Molar Volume: 195.7 cm³; (14)Polarizability: 22.8×10^-24cm³; (15)Surface Tension: 33.4 dyne/cm; (16)Density: 0.92 g/cm³; (17)Flash Point: 136.7 °C; (18)Enthalpy of Vaporization: 52.09 kJ/mol; (19)Boiling Point: 302.4 °C at 760 mmHg; (20)Vapour Pressure: 0.00178 mmHg at 25°C.

Preparation of 1H-Imidazole, 1-octyl-: this chemical can be prepared by 1H-imidazole and 1-chloro-octane. This reaction will need reagents bromure de tetraethylammonium, 18 M NaOH and solvent benzene. The reaction time is 72 hours by heating. The yield is about 95%.

1H-Imidazole, 1-octyl- can be prepared by 1H-imidazole and 1-chloro-octane

You can still convert the following datas into molecular structure:
(1)SMILES: n1ccn(c1)CCCCCCCC
(2)InChI: InChI=1/C11H20N2/c1-2-3-4-5-6-7-9-13-10-8-12-11-13/h8,10-11H,2-7,9H2,1H3
(3)InChIKey: KLMZKZJCMDOKFE-UHFFFAOYAR
(4)Std. InChI: InChI=1S/C11H20N2/c1-2-3-4-5-6-7-9-13-10-8-12-11-13/h8,10-11H,2-7,9H2,1H3
(5)Std. InChIKey: KLMZKZJCMDOKFE-UHFFFAOYSA-N