Molecular Structure of 2H-Imidazol-2-one,1,3-dihydro-4-methyl-5-[4-(methylthio)benzoyl]- (CAS NO.77671-31-9):
IUPAC Name: 4-methyl-5-(4-methylsulfanylbenzoyl)-1,3-dihydroimidazol-2-one
Empirical Formula: C12H12N2O2S
Molecular Weight: 248.3009
H bond acceptors: 4
H bond donors: 2
Freely Rotating Bonds: 3
Polar Surface Area: 65.92 Å2
Index of Refraction: 1.645
Molar Refractivity: 67.48 cm3
Molar Volume: 186 cm3
Surface Tension: 57.3 dyne/cm
Density: 1.33 g/cm3
Flash Point: °C
Enthalpy of Vaporization: kJ/mol
Boiling Point: °C at 760 mmHg
Vapour Pressure: mmHg at 25°C
Melting point: 255-258°C
Solubility: DMSO: 28 mg/mL, soluble
Form: solid
Color: light yellow
InChI
InChI=1/C12H12N2O2S/c1-7-10(14-12(16)13-7)11(15)8-3-5-9(17-2)6-4-8/h3-6H,1-2H3,(H2,13,14,16)
Smiles
c1(C(c2ccc(SC)cc2)=O)c([nH]c([nH]1)=O)C
Classification Code: Cardiotonic agents; Cardiovascular Agents; Enzyme Inhibitors; Phosphodiesterase inhibitors; Protective Agents; Vasodilator agents.
RIDADR: 3249
WGK Germany: 3
HazardClass: 6.1(b)
PackingGroup: III
2H-Imidazol-2-one,1,3-dihydro-4-methyl-5-[4-(methylthio)benzoyl]- , with CAS number of 77671-31-9, can be called 1,3-Dihydro-4-methyl-5-[4-methylthiobenzoyl]-2h-imidazol-2-one ; enoximone;2h-imidazol-2-one, 1,3-dihydro-4-methyl-5-(4-(methylthio)benzoyl)- ; Fenoximone ; Pedane ; Perfan .
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