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53207-58-2

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Basic Information
CAS No.: 53207-58-2
Name: P-(METHYLTHIO)ISOBUTYROPHENONE
Article Data: 21
Molecular Structure:
Molecular Structure of 53207-58-2 (P-(METHYLTHIO)ISOBUTYROPHENONE)
Formula: C11H14OS
Molecular Weight: 194.298
Synonyms: 2-Methyl-1-[4-(methylthio)phenyl]-1-propanone;p-(Methylthio)isobutyrophenone;
Density: 1.05g/cm3
Melting Point: 45-49 °C(lit.)
Boiling Point: 305.8 °C at 760 mmHg
Flash Point: 149.6 °C
PSA: 42.37000
LogP: 3.24720
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Specification

The 1-Propanone,2-methyl-1-[4-(methylthio)phenyl]-, with CAS registry number 53207-58-2, has the systematic name of 2-methyl-1-[4-(methylsulfanyl)phenyl]propan-1-one. Besides this, it is also called 2-methyl-1-[4-(methylsulfanyl)phenyl]propan-1-one. And the chemical formula of this chemical is C11H14OS.

Physical properties of 1-Propanone,2-methyl-1-[4-(methylthio)phenyl]-: (1)ACD/LogP: 3.39; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 1; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 42.37 Å2; (7)Index of Refraction: 1.544; (8)Molar Refractivity: 58 cm3; (9)Molar Volume: 183.6 cm3; (10)Polarizability: 22.99×10-24cm3; (11)Surface Tension: 38.5 dyne/cm; (12)Density: 1.05 g/cm3; (13)Flash Point: 149.6 °C; (14)Enthalpy of Vaporization: 54.62 kJ/mol; (15)Boiling Point: 305.8 °C at 760 mmHg; (16)Vapour Pressure: 0.000805 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccc(SC)cc1)C(C)C
(2)InChI: InChI=1/C11H14OS/c1-8(2)11(12)9-4-6-10(13-3)7-5-9/h4-8H,1-3H3
(3)InChIKey: VYUGBDJOQZSDQV-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C11H14OS/c1-8(2)11(12)9-4-6-10(13-3)7-5-9/h4-8H,1-3H3
(5)Std. InChIKey: VYUGBDJOQZSDQV-UHFFFAOYSA-N