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828270-62-8

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Basic Information
CAS No.: 828270-62-8
Name: 4-Fluoro-2-methyl-1-(methylsulphonyl)benzene
Molecular Structure:
Molecular Structure of 828270-62-8 (4-Fluoro-2-methyl-1-(methylsulphonyl)benzene)
Formula: C8H9FO2S
Molecular Weight: 188.223
Synonyms: 4-Fluoro-1-methylsulfonyl-2-methylbenzene;
Density: 1.24 g/cm3
Melting Point: 104-105 °C
Boiling Point: 313.7 °C at 760 mmHg
Flash Point: 143.5 °C
Hazard Symbols: IrritantXi
PSA: 42.52000
LogP: 2.61840
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Specification

The Benzene, 4-fluoro-2-methyl-1-(methylsulfonyl)-, with the CAS registry number 828270-62-8, is also known as 4-Fluoro-2-methyl-1-(methylsulphonyl)benzene. This chemical's molecular formula is C8H9FO2S and molecular weight is 188.2193. What's more, its IUPAC name is 4-Fluoro-2-methyl-1-methylsulfonylbenzene. In addition, this chemical may cause inflammation to the skin or other mucous membranes.

Physical properties about Benzene, 4-fluoro-2-methyl-1-(methylsulfonyl)- are: (1)ACD/LogP: 1.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.27; (4)ACD/LogD (pH 7.4): 1.27; (5)ACD/BCF (pH 5.5): 5.47; (6)ACD/BCF (pH 7.4): 5.47; (7)ACD/KOC (pH 5.5): 117.47; (8)ACD/KOC (pH 7.4): 117.47; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 42.52 Å2; (13)Index of Refraction: 1.504; (14)Molar Refractivity: 44.93 cm3; (15)Molar Volume: 151.6 cm3; (16)Polarizability: 17.81×10-24 cm3; (17)Surface Tension: 34.9 dyne/cm; (18)Density: 1.24 g/cm3; (19)Flash Point: 143.5 °C; (20)Enthalpy of Vaporization: 53.27 kJ/mol; (21)Boiling Point: 313.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000898 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=S(=O)(c1c(cc(F)cc1)C)C
(2) InChI: InChI=1/C8H9FO2S/c1-6-5-7(9)3-4-8(6)12(2,10)11/h3-5H,1-2H3
(3) InChIKey: XTECWKSRQPLXSE-UHFFFAOYAD