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CAS No.: | 132787-93-0 |
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Name: | 3-[(4-CHLOROPHENYL)THIO]PENTANE-2,4-DIONE |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C11H11ClO2S |
Molecular Weight: | 242.72 |
Synonyms: | 3-(4-Chlorophenylsulfanyl)pentane-2,4-dione;3-(4-Chlorophenylthio)pentane-2,4-dione; |
Density: | 1.26g/cm3 |
Melting Point: | 69 °C |
Boiling Point: | 330 °C at 760 mmHg |
Flash Point: | 153.4 °C |
Hazard Symbols: | Xi |
PSA: | 59.44000 |
LogP: | 2.97870 |
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The 2,4-Pentanedione,3-[(4-chlorophenyl)thio]-, with CAS registry number 132787-93-0, has the systematic name of 3-[(4-chlorophenyl)sulfanyl]pentane-2,4-dione. Besides this, it is also called 3-[(4-chlorophenyl)thio]-2,4-pentanedione. And the chemical formula of this chemical is C11H11ClO2S.
Physical properties of 2,4-Pentanedione,3-[(4-chlorophenyl)thio]-: (1)ACD/LogP: 4.14; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 4; (6)Polar Surface Area: 59.44 Å2; (7)Index of Refraction: 1.568; (8)Molar Refractivity: 62.95 cm3; (9)Molar Volume: 192.2 cm3; (10)Polarizability: 24.95×10-24cm3; (11)Surface Tension: 46.4 dyne/cm; (12)Density: 1.26 g/cm3; (13)Flash Point: 153.4 °C; (14)Enthalpy of Vaporization: 57.25 kJ/mol; (15)Boiling Point: 330 °C at 760 mmHg; (16)Vapour Pressure: 0.000171 mmHg at 25°C.
Preparation: this chemical can be prepared by pentane-2,4-dione and bis-(4-chloro-phenyl)-disulfane. This reaction will need reagents CCl4, NaOH and solvents dimethylformamide, H2O. The yield is about 91%.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1ccc(SC(C(=O)C)C(=O)C)cc1
(2)InChI: InChI=1/C11H11ClO2S/c1-7(13)11(8(2)14)15-10-5-3-9(12)4-6-10/h3-6,11H,1-2H3
(3)InChIKey: GJLNLPQGSJDWOM-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C11H11ClO2S/c1-7(13)11(8(2)14)15-10-5-3-9(12)4-6-10/h3-6,11H,1-2H3
(5)Std. InChIKey: GJLNLPQGSJDWOM-UHFFFAOYSA-N