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62936-31-6

Basic Information
CAS No.: 62936-31-6
Name: Ethyl 4-thiomethylbenzoylformate
Article Data: 13
Molecular Structure:
Molecular Structure of 62936-31-6 (Ethyl 4-thiomethylbenzoylformate)
Formula: C11H12O3S
Molecular Weight: 224.28
Synonyms: Benzeneacetic acid, 4-(methylthio)-α-oxo-, ethyl ester;
Density: 1.2 g/cm3
Boiling Point: 342.5 °C at 760 mmHg
Flash Point: 163.4 °C
PSA: 68.67000
LogP: 2.15430
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  • Ethyl-4-thiomethylbenzoylformate

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    62936-31-6

    Ethyl-4-thiomethylbenzoylformate

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  • Ethyl 4-thiomethylbenzoylformate

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    Ethyl 4-thiomethylbenzoylformate

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    Debyesci is here who supplied several kinds of chemical products to global pharmaceutical, drug discovery, agrochemical and biotechnology industries for four yearsOur key scientific leadership team has gained experience in top research and developmen

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  • Ethyl4-thiomethylbenzoylformate

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    62936-31-6

    Ethyl4-thiomethylbenzoylformate

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  • Ethyl 4-thiomethylbenzoylformate

  • Casno:

    62936-31-6

    Ethyl 4-thiomethylbenzoylformate

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Specification

The Ethyl 4-thiomethylbenzoylformate, with the CAS registry number 62936-31-6, is also known as Benzeneacetic acid, 4-(methylthio)-α-oxo-, ethyl ester. This chemical's molecular formula is C11H12O3S and molecular weight is 224.28. What's more, its IUPAC name is Ethyl 2-(4-methylsulfanylphenyl)-2-oxoacetate.

Physical properties about Ethyl 4-thiomethylbenzoylformate are: (1)ACD/LogP: 2.65; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.65; (4)ACD/LogD (pH 7.4): 2.65; (5)ACD/BCF (pH 5.5): 60.34; (6)ACD/BCF (pH 7.4): 60.34; (7)ACD/KOC (pH 5.5): 654.9; (8)ACD/KOC (pH 7.4): 654.9; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 68.Å2; (13)Index of Refraction: 1.555; (14)Molar Refractivity: 59.88 cm3; (15)Molar Volume: 186.3 cm3; (16)Polarizability: 23.73×10-24 cm3; (17)Surface Tension: 45.9 dyne/cm; (18)Density: 1.2 g/cm3; (19)Flash Point: 163.4 °C; (20)Enthalpy of Vaporization: 58.63 kJ/mol; (21)Boiling Point: 342.5 °C at 760 mmHg; (22)Vapour Pressure: 7.48E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)C(=O)c1ccc(SC)cc1
(2) InChI: InChI=1/C11H12O3S/c1-3-14-11(13)10(12)8-4-6-9(15-2)7-5-8/h4-7H,3H2,1-2H3
(3) InChIKey: AAVSFTKDXIEMEI-UHFFFAOYAK