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Basic Information
CAS No.: 75618-39-2
Name: 5-Pyridin-4-ylcyclohexane-1,3-dione
Article Data: 2
Molecular Structure:
Molecular Structure of 75618-39-2 (5-Pyridin-4-ylcyclohexane-1,3-dione)
Formula: C11H11NO2
Molecular Weight: 189.21
Synonyms: 5-(4-pyridinyl)-1,3-cyclohexanedione;5-(pyridin-4-yl)cyclohexane-1,3-dione;5-(4-pyridyl)cyclohexane-1,3-dione;
Density: 1.206 g/cm3
Boiling Point: 377.6 °C at 760 mmHg
Flash Point: 185.5 °C
PSA: 47.03000
LogP: 1.48730
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Specification

The CAS registry number of 5-Pyridin-4-ylcyclohexane-1,3-dione is 75618-39-2. The molecular formula of it is C11H11NO2 and molecular weight is 189.213. Its systematic name is called 5-pyridin-4-ylcyclohexane-1,3-dione.

Physical properties about this chemical are: (1)ACD/LogP: -0.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.87; (4)ACD/LogD (pH 7.4): -2.83; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.556; (13)Molar Refractivity: 50.46 cm3; (14)Molar Volume: 156.8 cm3; (15)Surface Tension: 50.6 dyne/cm; (16)Density: 1.206 g/cm3; (17)Flash Point: 185.5 °C; (18)Enthalpy of Vaporization: 62.54 kJ/mol; (19)Boiling Point: 377.6 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C2CC(c1ccncc1)CC(=O)C2
(2)InChI: InChI=1/C11H11NO2/c13-10-5-9(6-11(14)7-10)8-1-3-12-4-2-8/h1-4,9H,5-7H2
(3)InChIKey: PLOQUILDFXDGMN-UHFFFAOYAR