Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
Ethyl 4-(methylthio)benzoylformate |
EINECS | N/A |
CAS No. | 62936-31-6 | Density | 1.2 g/cm3 |
PSA | 68.67000 | LogP | 2.15430 |
Solubility | N/A | Melting Point |
N/A |
Formula | C11H12O3S | Boiling Point | 342.5 °C at 760 mmHg |
Molecular Weight | 224.28 | Flash Point | 163.4 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Benzeneacetic acid, 4-(methylthio)-α-oxo-, ethyl ester; |
Article Data | 13 |
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