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Ethyl 4-(phenylthio)acetoacetate

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Name

Ethyl 4-(phenylthio)acetoacetate

EINECS N/A
CAS No. 25907-38-4 Density 1.173 g/cm3
PSA 68.67000 LogP 2.30100
Solubility N/A Melting Point N/A
Formula C12H14O3S Boiling Point 333.971 °C at 760 mmHg
Molecular Weight 238.307 Flash Point 153.848 °C
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 25907-38-4 (Ethyl 3-oxo-4-(phenylthio)butanoate) Hazard Symbols N/A
Synonyms

Ethyl 3-oxo-4-(phenylthio)butanoate;

Article Data 18

Ethyl 4-(phenylthio)acetoacetate Specification

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: 68.67Å2; (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

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