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CAS No.: | 399-10-0 |
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Name: | 4'-FLUOROCHALCONE |
Article Data: | 61 |
Molecular Structure: | |
Formula: | C15H11FO |
Molecular Weight: | 226.25 |
Synonyms: | Chalcone,4'-fluoro- (6CI,7CI,8CI);1-(4-Fluorophenyl)-3-phenyl-2-propen-1-one;1-(4-Fluorophenyl)-3-phenyl-2-propenone;1-(4-Fluorophenyl)-3-phenylpropenone;4'-Fluorochalcone;NSC 135634;1-(4-Fluorophenyl)-3-phenylprop-2-en-1-one;2-Benzal-4'-fluoroacetophenone; |
Density: | 1.166 g/cm3 |
Melting Point: | 79-80 °C |
Boiling Point: | 358 °C at 760 mmHg |
Flash Point: | 160.3 °C |
Appearance: | light yellow powder |
Hazard Symbols: | Xi |
Risk Codes: | 38 |
Safety: | 37 |
PSA: | 17.07000 |
LogP: | 3.72180 |
The 2-Propen-1-one,1-(4-fluorophenyl)-3-phenyl-, with the CAS registry number 399-10-0, is also known as 4'-Fluorochalcone. This chemical's molecular formula is C15H11FO and molecular weight is 226.25. What's more, its systematic name is 1-(4-Fluorophenyl)-3-phenylprop-2-en-1-one. It is irritating to skin. When using it, you need wear suitable gloves.
Physical properties of 2-Propen-1-one,1-(4-fluorophenyl)-3-phenyl- are: (1)ACD/LogP: 4.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.23; (4)ACD/LogD (pH 7.4): 4.23; (5)ACD/BCF (pH 5.5): 972.36; (6)ACD/BCF (pH 7.4): 972.36; (7)ACD/KOC (pH 5.5): 4789.47; (8)ACD/KOC (pH 7.4): 4789.47; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.608; (14)Molar Refractivity: 67.1 cm3; (15)Molar Volume: 194 cm3; (16)Polarizability: 26.6×10-24 cm3; (17)Surface Tension: 43.4 dyne/cm; (18)Density: 1.166 g/cm3; (19)Flash Point: 160.3 °C; (20)Enthalpy of Vaporization: 60.35 kJ/mol; (21)Boiling Point: 358 °C at 760 mmHg; (22)Vapour Pressure: 2.62E-05 mmHg at 25°C.
Preparation: this chemical can be prepared by 1-(4-fluoro-phenyl)-ethanone and benzaldehyde at the ambient temperature. This reaction will need reagent 2N NaOH and solvent ethanol with the reaction time of 0.5 hour. The yield is about 60%.
Uses of 2-Propen-1-one,1-(4-fluorophenyl)-3-phenyl-: it can be used to produce 4-Fluor-dihydrochalcon at the temperature of 97 °C. It will need reagent formic acid and solvent toluene with the reaction time of 8 hours. This reaction will also need catalyst polystyrene-bound IrCl(CO)(PPh3)2. The yield is about 97%.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C(C=C1)C=CC(=O)C2=CC=C(C=C2)F
(2)InChI: InChI=1S/C15H11FO/c16-14-9-7-13(8-10-14)15(17)11-6-12-4-2-1-3-5-12/h1-11H
(3)InChIKey: VKNQSJQWRINEFS-UHFFFAOYSA-N