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Basic Information
CAS No.: 84604-68-2
Name: 3-(1-piperazinyl)propiophenone
Article Data: 2
Molecular Structure:
Molecular Structure of 84604-68-2 (3-(1-piperazinyl)propiophenone)
Formula: C13H18N2O
Molecular Weight: 218.299
Synonyms: Propiophenone,3-(1-piperazinyl)- (7CI);NSC 69718;
EINECS: 283-350-9
Density: 1.054 g/cm3
Boiling Point: 365.4 °C at 760 mmHg
Flash Point: 174.8 °C
PSA: 32.34000
LogP: 1.43130
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Specification

The 1-Propanone,1-phenyl-3-(1-piperazinyl)-, with CAS registry number 84604-68-2, has the systematic name of 1-phenyl-3-(piperazin-1-yl)propan-1-one. And its IUPAC name is the same one. The chemical formula of this chemical is C13H18N2O. Its molecular weight is 218.29482. What's more, its EINECS is 283-350-9.

Physical properties of 1-Propanone,1-phenyl-3-(1-piperazinyl)-: (1)ACD/LogP: 1.50; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 23.55 Å2; (7)Index of Refraction: 1.533; (8)Molar Refractivity: 64.28 cm3; (9)Molar Volume: 207 cm3; (10)Polarizability: 25.48×10-24cm3; (11)Surface Tension: 38 dyne/cm; (12)Density: 1.054 g/cm3; (13)Flash Point: 174.8 °C; (14)Enthalpy of Vaporization: 61.17 kJ/mol; (15)Boiling Point: 365.4 °C at 760 mmHg; (16)Vapour Pressure: 1.57E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccccc1)CCN2CCNCC2
(2)InChI: InChI=1/C13H18N2O/c16-13(12-4-2-1-3-5-12)6-9-15-10-7-14-8-11-15/h1-5,14H,6-11H2
(3)InChIKey: GZXSVSMPRXVXNJ-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C13H18N2O/c16-13(12-4-2-1-3-5-12)6-9-15-10-7-14-8-11-15/h1-5,14H,6-11H2
(5)Std. InChIKey: GZXSVSMPRXVXNJ-UHFFFAOYSA-N