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CAS No.: | 849035-96-7 |
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Name: | 1-IODO-3,5-BIS(METHYLSULFONYL)BENZENE |
Molecular Structure: | |
Formula: | C8H9IO4S2 |
Molecular Weight: | 360.1891 |
Synonyms: | 1-Iodo-3,5-bis(methylsulphonyl)benzene; |
Density: | 1.846 g/cm3 |
Melting Point: | 212 °C |
Boiling Point: | 575 °C at 760 mmHg |
Flash Point: | 301.5 °C |
PSA: | 85.04000 |
LogP: | 3.25980 |
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The Benzene, 1-iodo-3, 5-bis(methylsulfonyl)-, with the CAS registry number 849035-96-7, is also known as 1-Iodo-3, 5-bis(methylsulphonyl)benzene. This chemical's molecular formula is C8H9IO4S2 and molecular weight is 360.1891. What's more, its IUPAC name is 1-Iodo-3, 5-bis(methylsulfonyl)benzene.
Physical properties about Benzene, 1-iodo-3, 5-bis(methylsulfonyl)- are: (1)ACD/LogP: 1.57; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.57; (4)ACD/LogD (pH 7.4): 1.57; (5)ACD/BCF (pH 5.5): 9.15; (6)ACD/BCF (pH 7.4): 9.15; (7)ACD/KOC (pH 5.5): 169.7; (8)ACD/KOC (pH 7.4): 169.7; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 85.04 Å2; (13)Index of Refraction: 1.598; (14)Molar Refractivity: 66.56 cm3; (15)Molar Volume: 195 cm3; (16)Polarizability: 26.38×10-24 cm3; (17)Surface Tension: 48.6 dyne/cm; (18)Density: 1.846 g/cm3; (19)Flash Point: 301.5 °C; (20)Enthalpy of Vaporization: 82.94 kJ/mol; (21)Boiling Point: 575 °C at 760 mmHg; (22)Vapour Pressure: 1.26E-12 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=S(=O)(c1cc(cc(I)c1)S(=O)(=O)C)C
(2) InChI: InChI=1/C8H9IO4S2/c1-14(10,11)7-3-6(9)4-8(5-7)15(2,12)13/h3-5H,1-2H3
(3) InChIKey: UYRUGPWPAUYCBL-UHFFFAOYAI