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CAS No.: | 221615-75-4 |
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Name: | 2-(4-MESYLPHENYL)-1-(6-METHYLPYRIDIN-3-YL)- ETHAN-1-ONE |
Article Data: | 18 |
Molecular Structure: | |
Formula: | C15H15NO3S |
Molecular Weight: | 289.355 |
Synonyms: | 2-(4-Mesylphenyl)-1-(6-methylpyridin-3-yl)- ethan-1-one;1-(6-Methylpyridin-3-yl)-2-[4-(methylsulfonyl)phenyl]ethanone; |
Density: | 1.242 g/cm3 |
Boiling Point: | 509.695 °C at 760 mmHg |
Flash Point: | 262.054 °C |
PSA: | 72.48000 |
LogP: | 3.29970 |
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The Ethanone, 1-(6-methyl-3-pyridinyl)-2-[4-(methylsulfonyl)phenyl]-, with the CAS registry number of 221615-75-4, is also known as 2-(4-Mesylphenyl)-1-(6-methylpyridin-3-yl)- ethan-1-one. It belongs to the product category of API Intermediates. This chemical's molecular formula is C15H15NO3S and molecular weight is 289.3495. What's more, its systematic name is 1-(6-Methylpyridin-3-yl)-2-[4-(methylsulfonyl)phenyl]ethanone.
Physical properties about Ethanone, 1-(6-methyl-3-pyridinyl)-2-[4-(methylsulfonyl)phenyl]- are: (1)ACD/LogP: 0.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1; (4)ACD/LogD (pH 7.4): 1; (5)ACD/BCF (pH 5.5): 2; (6)ACD/BCF (pH 7.4): 2; (7)ACD/KOC (pH 5.5): 58; (8)ACD/KOC (pH 7.4): 59; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 72.48 Å2; (13)Index of Refraction: 1.573; (14)Molar Refractivity: 76.703 cm3; (15)Molar Volume: 232.942 cm3; (16)Polarizability: 30.407×10-24 cm3; (17)Surface Tension: 48.434 dyne/cm; (18)Density: 1.242 g/cm3; (19)Flash Point: 262.054 °C; (20)Enthalpy of Vaporization: 78.029 kJ/mol; (21)Boiling Point: 509.695 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following data into molecular structure:
(1) SMILES: O=C(c1cnc(cc1)C)Cc2ccc(cc2)S(=O)(=O)C
(2) InChI: InChI=1/C15H15NO3S/c1-11-3-6-13(10-16-11)15(17)9-12-4-7-14(8-5-12)20(2,18)19/h3-8,10H,9H2,1-2H3
(3) InChIKey: YBFHILNBYXCJKD-UHFFFAOYAI