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21557-13-1

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Basic Information
CAS No.: 21557-13-1
Name: 1-(4-Phenylpiperazin-1-yl)ethanone
Article Data: 12
Molecular Structure:
Molecular Structure of 21557-13-1 (1-(4-Phenylpiperazin-1-yl)ethanone)
Formula: C12H16N2O
Molecular Weight: 204.272
Synonyms: Ethanone, 1-(4-phenyl-1-piperazinyl)-;N-Acetyl-N'-phenylpiperazine;1-(4-Phenylpiperazino)ethan-1-one;1-Acetyl-4-phenylpiperazine;
Density: 1.11 g/cm3
Melting Point: 92-94 °C
Boiling Point: 374.1 °C at 760 mmHg
Flash Point: 171 °C
PSA: 23.55000
LogP: 1.35800
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Specification

This product is an organic compound with the formula C12H16N2O. The systematic name of this chemical is 1-(4-Phenylpiperazin-1-yl)ethanone. With the CAS registry number 21557-13-1, it is also named as 1-Acetyl-4-phenylpiperazine. In addition, the molecular weight is 204.27. 

Physical properties of 1-(4-Phenylpiperazin-1-yl)ethanone are: (1)ACD/LogP: 0.93; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 23.55 Å2; (7)Index of Refraction: 1.556; (8)Molar Refractivity: 59.22 cm3; (9)Molar Volume: 184 cm3; (10)Polarizability: 23.48×10-24cm3; (11)Surface Tension: 43.4 dyne/cm; (12)Density: 1.11 g/cm3; (13)Flash Point: 171 °C; (14)Enthalpy of Vaporization: 62.14 kJ/mol; (15)Boiling Point: 374.1 °C at 760 mmHg; (16)Vapour Pressure: 8.57E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(N2CCN(c1ccccc1)CC2)C
(2)InChI: InChI=1S/C12H16N2O/c1-11(15)13-7-9-14(10-8-13)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3
(3)InChIKey: YFBOBXSXWBMZCY-UHFFFAOYSA-N