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113759-96-9

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Basic Information
CAS No.: 113759-96-9
Name: 1-(4-CHLORO-PHENYL)-PIPERIDIN-4-ONE
Article Data: 6
Molecular Structure:
Molecular Structure of 113759-96-9 (1-(4-CHLORO-PHENYL)-PIPERIDIN-4-ONE)
Formula: C11H12ClNO
Molecular Weight: 209.675
Synonyms: CHEMBRDG-BB 4000323;1-(4-CHLORO-PHENYL)-PIPERIDIN-4-ONE;4-piperidinone, 1-(4-chlorophenyl)-;1-(4-chlorophenyl)piperidin-4-one(SALTDATA: FREE)
Density: 1.232 g/cm3
Boiling Point: 361 °C at 760 mmHg
Flash Point: 172.2 °C
PSA: 20.31000
LogP: 2.57430
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Specification

The 4-Piperidinone,1-(4-chlorophenyl)-, with its CAS registry number 113759-96-9, has the systematic name of 1-(4-chlorophenyl)piperidin-4-one. And it has the molecular formula of C11H12ClNO and the molecular weight of 209.67.

The characteristics of 4-Piperidinone,1-(4-chlorophenyl)- are as follows: (1)ACD/LogP: 1.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.66; (4)ACD/LogD (pH 7.4): 1.69; (5)ACD/BCF (pH 5.5): 10.5; (6)ACD/BCF (pH 7.4): 11.34; (7)ACD/KOC (pH 5.5): 183.26; (8)ACD/KOC (pH 7.4): 197.93; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 20.31 Å2; (13)Index of Refraction: 1.573; (14)Molar Refractivity: 56.09 cm3; (15)Molar Volume: 170.1 cm3; (16)Polarizability: 22.23×10-24cm3; (17)Surface Tension: 45.9 dyne/cm; (18)Density: 1.232 g/cm3; (19)Flash Point: 172.2 °C; (20)Enthalpy of Vaporization: 60.68 kJ/mol; (21)Boiling Point: 361 °C at 760 mmHg; (22)Vapour Pressure: 2.13E-05 mmHg at 25°C.

What's more, the following datas could be converted into the molecular structure:
(1)SMILES:Clc1ccc(cc1)N2CCC(=O)CC2
(2)InChI:InChI=1/C11H12ClNO/c12-9-1-3-10(4-2-9)13-7-5-11(14)6-8-13/h1-4H,5-8H2
(3)InChIKey:SUPUBCWGOUYLIG-UHFFFAOYAW
(4)Std. InChI:InChI=1S/C11H12ClNO/c12-9-1-3-10(4-2-9)13-7-5-11(14)6-8-13/h1-4H,5-8H2
(5)Std. InChIKey:SUPUBCWGOUYLIG-UHFFFAOYSA-N