Benzonitrile,4-(1-piperidinylmethyl)- supplier

Name
1-(4-CYANOBENZYL)PIPERIDINE
EINECS
CAS No. 727733-92-8
Article Data16
CAS DataBase
Density 1.07 g/cm³
Solubility
Melting Point 37.5-40.5
Formula C₁₃H₁₆N₂
Boiling Point 320.4 °C at 760 mmHg
Molecular Weight 200.283
Flash Point 133.5 °C
Transport Information
Appearance
Safety 26
Risk Codes 36
Molecular Structure
Hazard Symbols Xi
Synonyms 4-(piperidin-1-ylmethyl)benzonitrile;Benzonitrile, 4-(1-piperidinylmethyl)-;
PSA 27.03000
LogP 2.48208

Benzonitrile,4-(1-piperidinylmethyl)- 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

Product Name

1-(4-CYANOBENZYL)PIPERIDINE

Benzonitrile,4-(1-piperidinylmethyl)- Specification

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