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Name |
Ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate |
EINECS | N/A |
CAS No. | 25947-13-1 | Density | 1.3 g/cm3 |
PSA | 72.05000 | LogP | 1.02870 |
Solubility | N/A | Melting Point |
177-179 °C |
Formula | C12H12N2O3 | Boiling Point | 472.9 °C at 760 mmHg |
Molecular Weight | 232.239 | Flash Point | 239.8 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
3,4-Dihydro-4-oxo-1-phthalazineaceticacid ethyl ester;Ethyl 3,4-dihydro-4-oxo-1-phthalazineacetate;Ethyl4-oxo-3H-phthalazin-1-ylacetate;NSC 408028; |
Article Data | 7 |
This chemical is called Ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate, and its CAS registry number is 25947-13-1. With the molecular formula of C12H12N2O3, its molecular weight is 232.24.
Other characteristics of the Ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate can be summarised as followings: (1)ACD/LogP: 1.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.34; (4)ACD/LogD (pH 7.4): 1.34; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 58.97 Å2; (13)Index of Refraction: 1.608; (14)Molar Refractivity: 61.76 cm3; (15)Molar Volume: 178.4 cm3; (16)Polarizability: 24.48×10-24cm3; (17)Surface Tension: 48.4 dyne/cm; (18)Density: 1.3 g/cm3; (19)Flash Point: 239.8 °C; (20)Enthalpy of Vaporization: 76.4 kJ/mol; (21)Boiling Point: 472.9 °C at 760 mmHg; (22)Vapour Pressure: 1.45E-09 mmHg at 25°C.
Production method of this chemical: The Ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate could be obtained by the reactant of (1-hydroxy-3-oxo-1,3-dihydro-isobenzofuran-1-yl)-acetic acid ethyl ester. This reaction needs the reagent of hydrazine hydrate, and the solvent of ethanol. The yield is 30 %.
Uses of this chemical: The Ethyl (4-oxo-3,4-dihydrophthalazin-1-yl)acetate could react with chloroacetonitrile, and obtain the (3-cyanomethyl-4-oxo-3,4-dihydro-phthalazin-1-yl)-acetic acid ethyl ester. This reaction needs the reagent of t-BuOK, and the solvent of dimethylformamide. The yield is 91 %. In addition, this reaction should be taken for 30 minutes at the ambient temperature.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(OCC)CC/1=N/NC(=O)c2ccccc\12
2.InChI: InChI=1/C12H12N2O3/c1-2-17-11(15)7-10-8-5-3-4-6-9(8)12(16)14-13-10/h3-6H,2,7H2,1H3,(H,14,16)
3.InChIKey: XBIOFKSFKYRIIX-UHFFFAOYAX