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54504-51-7

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Basic Information
CAS No.: 54504-51-7
Name: 1-acetyl-4-(2-chloroethyl)piperazine
Article Data: 2
Molecular Structure:
Molecular Structure of 54504-51-7 (1-acetyl-4-(2-chloroethyl)piperazine)
Formula: C8H15ClN2O
Molecular Weight: 190.673
Synonyms: Piperazine,1-acetyl-4-(2-chloroethyl)- (9CI);1-Acetyl-4-(2-chloroethyl)piperazine;1-[4-(2-Chloroethyl)piperazin-1-yl]ethanone;N-Acetyl-N'-(2-chloroethyl)piperazine;
Density: 1.129 g/cm3
Boiling Point: 313.2 °C at 760 mmHg
Flash Point: 143.2 °C
PSA: 23.55000
LogP: 0.26510
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Specification

The Ethanone,1-[4-(2-chloroethyl)-1-piperazinyl]-, with the CAS registry number 54504-51-7, is also known as 1-Acetyl-4-(2-chloroethyl)piperazine. This chemical's molecular formula is C8H15ClN2O and molecular weight is 190.673. Its systematic name is called 1-[4-(2-chloroethyl)piperazin-1-yl]ethanone.

Physical properties of Ethanone,1-[4-(2-chloroethyl)-1-piperazinyl]-: (1)ACD/LogP: 0.22; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.1; (4)ACD/LogD (pH 7.4): 0.21; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 23.9; (8)ACD/KOC (pH 7.4): 31.12; (9)#H bond acceptors: 3; (10)#Freely Rotating Bonds: 2; (11)Index of Refraction: 1.491; (12)Molar Refractivity: 48.96 cm3; (13)Molar Volume: 168.7 cm3; (14)Surface Tension: 37.4 dyne/cm; (15)Density: 1.129 g/cm3; (16)Flash Point: 143.2 °C; (17)Enthalpy of Vaporization: 55.43 kJ/mol; (18)Boiling Point: 313.2 °C at 760 mmHg; (19)Vapour Pressure: 0.000504 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: ClCCN1CCN(CC1)C(C)=O
(2)InChI: InChI=1/C8H15ClN2O/c1-8(12)11-6-4-10(3-2-9)5-7-11/h2-7H2,1H3
(3)InChIKey: ZNHWTCMEXMUSHN-UHFFFAOYAO