CAS No.26458-78-6,4-Cyanoquinuclidine Suppliers

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Basic Information

Molecular Structure:
CAS No.:	26458-78-6
Name:	4-Cyanoquinuclidine
Article Data:	9

Formula:	C₈H₁₂N₂
Molecular Weight:	136.197
Synonyms:	4-Quinuclidinecarbonitrile(6CI,8CI);4-Cyanoquinuclidine;
Density:	1.09 g/cm³
Melting Point:	129-130 °C
Boiling Point:	238.7 °C at 760 mmHg
Flash Point:	97.4 °C
Hazard Symbols:	Xi
PSA:	27.03000
LogP:	0.93378

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Specification

The 1-Azabicyclo[2.2.2]octane-4-carbonitrile, with the CAS registry number 26458-78-6, is also known as Quinuclidine-4-carbonitrile. This chemical's molecular formula is C₈H₁₂N₂ and molecular weight is 136.19. What's more, both its IUPAC name and systematic name are the same which is called 1-Azabicyclo[2.2.2]octane-4-carbonitrile. When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes.

Physical properties about 1-Azabicyclo[2.2.2]octane-4-carbonitrile are: (1)ACD/LogP: 0.49; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.93; (4)ACD/LogD (pH 7.4): -0.22; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 8.56; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 27.03 Å²; (13)Index of Refraction: 1.537; (14)Molar Refractivity: 38.83 cm³; (15)Molar Volume: 124.2 cm³; (16)Surface Tension: 45.7 dyne/cm; (17)Density: 1.09 g/cm³; (18)Flash Point: 97.4 °C; (19)Enthalpy of Vaporization: 47.56 kJ/mol; (20)Boiling Point: 238.7 °C at 760 mmHg; (21)Vapour Pressure: 0.0417 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: N#CC12CCN(CC1)CC2
(2) InChI: InChI=1/C8H12N2/c9-7-8-1-4-10(5-2-8)6-3-8/h1-6H2
(3) InChIKey: CEMKLAOKVLRABO-UHFFFAOYAM