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CAS No.: | 55579-71-0 |
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Name: | 5-(3-Chloro-phenyl)-cyclohexane-1,3-dione |
Molecular Structure: | |
Formula: | C12H11ClO2 |
Molecular Weight: | 222.671 |
Synonyms: | 5-(3-Chlorophenyl)cyclohexane-1,3-dione;1,3-Cyclohexanedione, 5-[3-chlorophenyl]-; |
Density: | 1.268 g/cm3 |
Boiling Point: | 383.3 °C at 760 mmHg |
Flash Point: | 162.1 °C |
PSA: | 34.14000 |
LogP: | 2.74570 |
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The 5-(3-Chloro-phenyl)-cyclohexane-1,3-dione is an organic compound with the formula C12H11ClO2. The IUPAC name of this chemical is 5-(3-Chlorophenyl)cyclohexane-1,3-dione. With the CAS registry number 55579-71-0, it is also named as 1,3-Cyclohexanedione, 5-[3-chlorophenyl]-. Besides, its molecular weight is 222.67.
The physical properties of 5-(3-Chloro-phenyl)-cyclohexane-1,3-dione are: (1)ACD/LogP: 1.58; (2)ACD/LogD (pH 5.5): 0.81; (3)ACD/LogD (pH 7.4): -0.66; (4)ACD/BCF (pH 5.5): 1.61; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 29.69; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 34.14 Å2; (11)Index of Refraction: 1.565; (12)Molar Refractivity: 57.27 cm3; (13)Molar Volume: 175.5 cm3; (14)Polarizability: 22.7×10-24 cm3; (15)Surface Tension: 47 dyne/cm; (16)Density: 1.268 g/cm3; (17)Flash Point: 162.1 °C; (18)Enthalpy of Vaporization: 63.19 kJ/mol; (19)Boiling Point: 383.3 °C at 760 mmHg; (20)Vapour Pressure: 4.43E-06 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc(ccc1)C2CC(=O)CC(=O)C2
(2)InChI: InChI=1/C12H11ClO2/c13-10-3-1-2-8(4-10)9-5-11(14)7-12(15)6-9/h1-4,9H,5-7H2
(3)InChIKey: YSNSALYPQQBIDC-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C12H11ClO2/c13-10-3-1-2-8(4-10)9-5-11(14)7-12(15)6-9/h1-4,9H,5-7H2
(5)Std. InChIKey: YSNSALYPQQBIDC-UHFFFAOYSA-N