Name: 3-(Piperidin-4-yl)benzonitrile
SKU: 370864-72-5

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Basic Information

Molecular Structure:
CAS No.:	370864-72-5
Name:	3-(Piperidin-4-yl)benzonitrile

Formula:	C₁₂H₁₄N₂
Molecular Weight:	186.257
Synonyms:	3-(4-Piperidinyl)benzonitrile;
Density:	1.085 g/cm³
Boiling Point:	316.01 °C at 760 mmHg
Flash Point:	144.918 °C
PSA:	35.82000
LogP:	2.35408

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Specification

The 3-Piperidin-4-ylbenzonitrile, with CAS registry number 370864-72-5, has the systematic name of 3-(4-piperidyl)benzonitrile. And its IUPAC name is 3-piperidin-4-ylbenzonitrile. Besides this, it is also called Benzonitrile, 3-(4-piperidinyl)-.

Physical properties about this chemical are: (1)ACD/LogP: 1.65; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 2; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 35.82 Å²; (11)Index of Refraction: 1.567; (12)Molar Refractivity: 56.056 cm³; (13)Molar Volume: 171.661 cm³; (14)Polarizability: 22.223×10^-24cm³; (15)Surface Tension: 46.529 dyne/cm; (16)Enthalpy of Vaporization: 55.73 kJ/mol; (17)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(cc(c1)C2CCNCC2)C#N
(2)InChI: InChI=1/C12H14N2/c13-9-10-2-1-3-12(8-10)11-4-6-14-7-5-11/h1-3,8,11,14H,4-7H2
(3)InChIKey: CSINBIMKXOMGDE-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C12H14N2/c13-9-10-2-1-3-12(8-10)11-4-6-14-7-5-11/h1-3,8,11,14H,4-7H2
(5)Std. InChIKey: CSINBIMKXOMGDE-UHFFFAOYSA-N