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| CAS No.: | 29681-98-9 |
|---|---|
| Name: | 1-(4-CHLORO-PHENYL)-BUTANE-1,3-DIONE |
| Article Data: | 33 |
| Molecular Structure: | |
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| Formula: | C10H9FO2 |
| Molecular Weight: | 180.179 |
| Synonyms: | 1,3-Butanedione,1-(p-fluorophenyl)- (8CI);(p-Fluorobenzoyl)acetone;1-(4-Fluorobenzoyl)acetone;1-(4-Fluorophenyl)-1,3-butanedione;4-Fluorobenzoylacetone;1-(4-fluorophenyl)butane-1,3-dione;1-(4-Fluoro-phenyl)-butane-1,3-dione; |
| Density: | 1.16 g/cm3 |
| Melting Point: | 45.0 to 49.0 °C |
| Boiling Point: | 275.9 °C at 760 mmHg |
| Flash Point: | 105.5 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22 |
| PSA: | 34.14000 |
| LogP: | 1.98750 |
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Specification
The 1,3-Butanedione,1-(4-fluorophenyl)-, with the CAS registry number 29681-98-9, has the systematic name of 1-(4-fluorophenyl)butane-1,3-dione. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C10H9FO2.
The characteristics of 1,3-Butanedione,1-(4-fluorophenyl)- are as followings: (1)ACD/LogP: 2.57; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 34.14 Å2; (7)Index of Refraction: 1.498; (8)Molar Refractivity: 45.56 cm3; (9)Molar Volume: 155.3 cm3; (10)Polarizability: 18.06×10-24cm3; (11)Surface Tension: 37.4 dyne/cm; (12)Density: 1.16 g/cm3; (13)Flash Point: 105.5 °C; (14)Enthalpy of Vaporization: 51.44 kJ/mol; (15)Boiling Point: 275.9 °C at 760 mmHg; (16)Vapour Pressure: 0.00495 mmHg at 25°C.
Uses of 1,3-Butanedione,1-(4-fluorophenyl)-: It can react with 5-ethoxy-2-amino-benzenethiol to produce (7-ethoxy-3-methyl-4H-benzo[1,4]thiazin-2-yl)-(4-fluoro-phenyl)-methanone. This reaction will need menstruum dimethylsulfoxide. The reaction time is 0.5 hours with heating, and the yield is about 68%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(c1ccc(F)cc1)CC(=O)C
(2)InChI: InChI=1/C10H9FO2/c1-7(12)6-10(13)8-2-4-9(11)5-3-8/h2-5H,6H2,1H3
(3)InChIKey: GEFZIAWNHFKQDM-UHFFFAOYAV