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| CAS No.: | 3318-61-4 |
|---|---|
| Name: | 1-PHENYL-2,4-PENTANEDIONE |
| Molecular Structure: | |
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| Formula: | C11H12O2 |
| Molecular Weight: | 176.215 |
| Synonyms: | (Phenylacetyl)acetone;1-Benzyl-1,3-butanedione;1-Phenyl-2,4-pentanedione; |
| EINECS: | 222-015-3 |
| Density: | 1.061 g/cm3 |
| Boiling Point: | 277.7 °C at 760 mmHg |
| Flash Point: | 103.2 °C |
| PSA: | 34.14000 |
| LogP: | 1.77730 |
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- Total:22 Page 1 of 1 1
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Specification
The 2,4-Pentanedione,1-phenyl- ,with the CAS registry number of 3318-61-4, is also called 3-Phenylacetylacetone. Other Registry Number is CB6690568. Its IUPAC name is 1-Phenylpentane-2,4-dione. Its molecular formula is C11H12O2 and its formula weight is 176.21.
Physical properties about this chemical are: (1)ACD/LogP: 2.06; (2)ACD/LogD (pH 5.5): 2.06; (3) ACD/LogD (pH 7.4): 2.05; (4)ACD/BCF (pH 5.5): 21.56; (5)ACD/BCF (pH7.4): 21.32; (6)ACD/KOC (pH 5.5): 313.47; (7) ACD/KOC (pH 7.4): 309.95; (8)#H bondacceptors: 2; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 34.14Å2; (11)Index of Refraction: 1.511; (12) MolarRefractivity: 49.75 cm3; (13)Molar Volume: 166 cm3; (14) Polarizability: 19.72×10-24cm3; (15)Surface Tension: 38.4 dyne/cm; (16) Density: 1.061 g/cm3; (17)Flash Point: 103.2 °C; (18)Enthalpy of Vaporization: 51.63 kJ/mol; (19)Boiling Point: 277.7 °C at 760 mmHg; Vapour Pressure: 0.00446 mmHg at 25°C.
Preparation: this chemical can be prepared by 3-Diazo-4-hydroxy-5-phenylpentan-2-one. This reaction will need catalyst ρdium(II) acetate and solvent 1,2-Dimethoxy-ethane. The reaction time is 2 mins with reaction temperature of ambient temperature. The yield is about 80 %.
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Uses: it can be used to produce 4-Methoxy-biphenyl-3-carboxylic acid dimethylamide at temperature of 180 °C. It will need reagent Dimethoxymethyl-dimethyl-amin and 1-Phenyl-pentane-2,4-dione. The yield is about 57 %.
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You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(c1ccc(Br)cc1)NC2CC2
(2)InChI: InChI=1/C9H10BrNO2S/c10-7-1-5-9(6-2-7)14(12,13)11-8-3-4-8/h1-2,5-6,8,11H,3-4H2
(3)InChIKey: NSAVNBOCCCUKQS-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C9H10BrNO2S/c10-7-1-5-9(6-2-7)14(12,13)11-8-3-4-8/h1-2,5-6,8,11H,3-4H2
(5)Std. InChIKey: NSAVNBOCCCUKQS-UHFFFAOYSA-N