Ethyl 4-(phenylthio)acetoacetate (25907-38-4)

The Ethyl 4-(phenylthio)acetoacetate, its cas register number is 25907-38-4. It also can be called as Ethyl 3-oxo-4-(phenylthio)butanoate and the Systematic name about this chemical is ethyl 3-oxo-4-(phenylsulfanyl)butanoate.

Physical properties about Ethyl 4-(phenylthio)acetoacetate are: (1)ACD/LogP: 2.45; (2)ACD/LogD (pH 5.5): 3; (3)ACD/LogD (pH 7.4): 3; (4)ACD/BCF (pH 5.5): 171; (5)ACD/BCF (pH 7.4): 171; (6)ACD/KOC (pH 5.5): 1383; (7)ACD/KOC (pH 7.4): 1379; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 7; (10)Polar Surface Area: 68.67Ų; (11)Index of Refraction: 1.548; (12)Molar Refractivity: 64.521 cm³; (13)Molar Volume: 203.169 cm³; (14)Polarizability: 25.578x10^-24cm³; (15)Surface Tension: 45.307 dyne/cm; (16)Enthalpy of Vaporization: 57.689 kJ/mol

Uses of Ethyl 4-(phenylthio)acetoacetate: it can be used to produce 3-(phenylthiomethyl)isoxazol-5(4H)-one at temperature of 5 - 20 °C. This reaction is a kind of Bromination. This reaction will need reagent hydroxylamine hydrochloride, aniline and solvent H₂O, methanol with reaction time of 2 hours at Ambient temperature. The yield is about 58 %.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC)CC(=O)CSc1ccccc1
(2)InChI: InChI=1/C12H14O3S/c1-2-15-12(14)8-10(13)9-16-11-6-4-3-5-7-11/h3-7H,2,8-9H2,1H3
(3)InChIKey: LLGOMIPFKKCDSD-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C12H14O3S/c1-2-15-12(14)8-10(13)9-16-11-6-4-3-5-7-11/h3-7H,2,8-9H2,1H3
(5)Std. InChIKey: LLGOMIPFKKCDSD-UHFFFAOYSA-N