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Benzaldehyde,4-[4-(phenylmethyl)-1-piperazinyl]-

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Name

Benzaldehyde,4-[4-(phenylmethyl)-1-piperazinyl]-

EINECS N/A
CAS No. 166438-88-6 Density 1.155 g/cm3
PSA 23.55000 LogP 2.82420
Solubility N/A Melting Point 73-75 °C
Formula C18H20N2O Boiling Point 446.3 °C at 760 mmHg
Molecular Weight 280.37 Flash Point 195.3 °C
Transport Information N/A Appearance N/A
Safety Risk Codes  Xi:Irritant;
Molecular Structure Molecular Structure of 166438-88-6 (4-(4-BENZYLPIPERAZIN-1-YL)BENZALDEHYDE) Hazard Symbols IrritantXi
Synonyms

4-(4-Benzylpiperazin-1-yl)benzaldehyde;

Article Data 6

Benzaldehyde,4-[4-(phenylmethyl)-1-piperazinyl]- Specification

The Benzaldehyde,4-[4-(phenylmethyl)-1-piperazinyl]-, with the CAS registry number 166438-88-6, is also known as 4-(4-Benzylpiperazin-1-yl)benzaldehyde. This chemical's molecular formula is C18H20N2O and molecular weight is 281.3716. What's more, its IUPAC name is 4-(4-Benzylpiperazin-4-ium-1-yl)benzaldehyde.

Physical properties about this chemical are: (1) ACD/LogP: 2.78; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): 2.3; (4) ACD/LogD (pH 7.4): 2.77; (5) ACD/BCF (pH 5.5): 25.33; (6) ACD/BCF (pH 7.4): 74.88; (7) ACD/KOC (pH 5.5): 256.69; (8) ACD/KOC (pH 7.4): 758.85; (9) #H bond acceptors: 3; (10) #H bond donors: 0; (11) #Freely Rotating Bonds: 4; (12) Polar Surface Area: 23.55 Å2; (13) Index of Refraction: 1.626; (14) Molar Refractivity: 85.94 cm3; (15) Molar Volume: 242.7 cm3; (16) Polarizability: 34.07×10-24 cm3; (17) Surface Tension: 50.8 dyne/cm; (18) Density: 1.155 g/cm3; (19) Flash Point: 195.3 °C; (20) Enthalpy of Vaporization: 70.45 kJ/mol; (21) Boiling Point: 446.3 °C at 760 mmHg; (22) Vapour Pressure: 3.68E-08 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=Cc3ccc(N2CCN(Cc1ccccc1)CC2)cc3
(2) InChI: InChI=1/C18H20N2O/c21-15-17-6-8-18(9-7-17)20-12-10-19(11-13-20)14-16-4-2-1-3-5-16/h1-9,15H,10-14H2
(3) InChIKey: JDWZUVQRUPAVPK-UHFFFAOYAB

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