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86945-27-9

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Basic Information
CAS No.: 86945-27-9
Name: 1-BENZYL-4-CYANOMETHYL-PIPERIDINE-4-CARBONITRILE
Article Data: 7
Molecular Structure:
Molecular Structure of 86945-27-9 (1-BENZYL-4-CYANOMETHYL-PIPERIDINE-4-CARBONITRILE)
Formula: C15H17N3
Molecular Weight: 239.32
Synonyms: 1-Benzyl-4-cyanomethylpiperidine-4-carbonitrile;
Density: 1.12 g/cm3
Melting Point: 80.5-83.0 °C
Boiling Point: 423.4 °C at 760 mmHg
Flash Point: 187.6 °C
PSA: 50.82000
LogP: 2.64396
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Specification

The 1-Benzyl-4-cyanomethylpiperidine-4-carbonitrile, with the CAS registry number 86945-27-9, is also known as 4-Piperidineacetonitrile, 4-cyano-1-(phenylmethyl)-. This chemical's molecular formula is C15H17N3 and molecular weight is 239.32. Its systematic name is called 1-benzyl-4-(cyanomethyl)piperidine-4-carbonitrile.

Physical properties of 1-Benzyl-4-cyanomethylpiperidine-4-carbonitrile:
(1)ACD/LogP: 1.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.15; (4)ACD/LogD (pH 7.4): 1.14; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 4.24; (7)ACD/KOC (pH 5.5): 9.46; (8)ACD/KOC (pH 7.4): 94.47; (9)#H bond acceptors: 3; (10)#Freely Rotating Bonds: 3; (11)Index of Refraction: 1.571; (12)Molar Refractivity: 70.16 cm3; (13)Molar Volume: 213.5 cm3; (14)Surface Tension: 53 dyne/cm; (15)Density: 1.12 g/cm3; (16)Flash Point: 187.6 °C; (17)Enthalpy of Vaporization: 67.78 kJ/mol; (18)Boiling Point: 423.4 °C at 760 mmHg; (19)Vapour Pressure: 2.23E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#CC2(CCN(Cc1ccccc1)CC2)CC#N
(2)InChI: InChI=1/C15H17N3/c16-9-6-15(13-17)7-10-18(11-8-15)12-14-4-2-1-3-5-14/h1-5H,6-8,10-12H2
(3)InChIKey: NSYOUQLPFSKISU-UHFFFAOYAD