Ethyl 4-(methylthio)benzoylformate supplier

Name
Ethyl 4-thiomethylbenzoylformate
EINECS
CAS No. 62936-31-6
Article Data13
CAS DataBase
Density 1.2 g/cm³
Solubility
Melting Point
Formula C₁₁H₁₂O₃S
Boiling Point 342.5 °C at 760 mmHg
Molecular Weight 224.28
Flash Point 163.4 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Benzeneacetic acid, 4-(methylthio)-α-oxo-, ethyl ester;
PSA 68.67000
LogP 2.15430

Ethyl 4-(methylthio)benzoylformate 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

Product Name

Ethyl 4-thiomethylbenzoylformate

Ethyl 4-(methylthio)benzoylformate Specification

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