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Basic Information
CAS No.: 727733-92-8
Name: 1-(4-CYANOBENZYL)PIPERIDINE
Molecular Structure:
Molecular Structure of 727733-92-8 (1-(4-CYANOBENZYL)PIPERIDINE)
Formula: C13H16N2
Molecular Weight: 200.283
Synonyms: 4-(piperidin-1-ylmethyl)benzonitrile;Benzonitrile, 4-(1-piperidinylmethyl)-;
Density: 1.07 g/cm3
Melting Point: 37.5-40.5
Boiling Point: 320.4 °C at 760 mmHg
Flash Point: 133.5 °C
Hazard Symbols: Xi
Risk Codes: 36
Safety: 26
PSA: 27.03000
LogP: 2.48208
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Specification

The Benzonitrile,4-(1-piperidinylmethyl)-, with the CAS registry number 727733-92-8, has the systematic name of 4-(piperidin-1-ylmethyl)benzonitrile. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C13H16N2.

The characteristics of Benzonitrile,4-(1-piperidinylmethyl)- are as followings: (1)ACD/LogP: 2.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.57; (4)ACD/LogD (pH 7.4): 1.04; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1.93; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 26.29; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 27.03 Å2; (13)Index of Refraction: 1.568; (14)Molar Refractivity: 60.94 cm3; (15)Molar Volume: 186.2 cm3; (16)Polarizability: 24.15×10-24cm3; (17)Surface Tension: 47.3 dyne/cm; (18)Density: 1.07 g/cm3; (19)Flash Point: 133.5 °C; (20)Enthalpy of Vaporization: 56.21 kJ/mol; (21)Boiling Point: 320.4 °C at 760 mmHg; (22)Vapour Pressure: 0.000318 mmHg at 25°C.   

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: N#Cc1ccc(cc1)CN2CCCCC2
(2)InChI: InChI=1/C13H16N2/c14-10-12-4-6-13(7-5-12)11-15-8-2-1-3-9-15/h4-7H,1-3,8-9,11H2
(3)InChIKey: JOGVBKNLRQCYKS-UHFFFAOYAH