1,3-Butanedione,1-(4-fluorophenyl)- supplier

Name
1-(4-CHLORO-PHENYL)-BUTANE-1,3-DIONE
EINECS
CAS No. 29681-98-9
Article Data33
CAS DataBase
Density 1.16 g/cm³
Solubility
Melting Point 45.0 to 49.0 °C
Formula C₁₀H₉FO₂
Boiling Point 275.9 °C at 760 mmHg
Molecular Weight 180.179
Flash Point 105.5 °C
Transport Information
Appearance
Safety
Risk Codes 22
Molecular Structure
Hazard Symbols Xn
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;
PSA 34.14000
LogP 1.98750

1,3-Butanedione,1-(4-fluorophenyl)- 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

Product Name

1-(4-CHLORO-PHENYL)-BUTANE-1,3-DIONE

1,3-Butanedione,1-(4-fluorophenyl)- Specification

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