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CAS No.: | 22821-89-2 |
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Name: | 1,3-dichloro-5-(methylsulphonyl)benzene |
Article Data: | 6 |
Molecular Structure: | |
Formula: | C7H6Cl2O2S |
Molecular Weight: | 225.095 |
Synonyms: | 3,5-Dichlorophenyl methyl sulfone;1,3-Dichloro-5-(methylsulfonyl)benzene;1,5-Dichloro-3-(methylsulfonyl)benzene; |
EINECS: | 245-250-3 |
Density: | 1.451 g/cm3 |
Boiling Point: | 382.8 °C at 760 mmHg |
Flash Point: | 185.3 °C |
PSA: | 42.52000 |
LogP: | 3.47770 |
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The Benzene,1,3-dichloro-5-(methylsulfonyl)-, with the CAS registry number 22821-89-2, is also known as 3,5-Dichlorophenyl methyl sulfone. It belongs to the product categories of Boron; Nitrile; Thio & TM-Cpds. Its EINECS number is 245-250-3. This chemical's molecular formula is C7H6Cl2O2S and molecular weight is 225.09. What's more, its IUPAC name is 1,3-dichloro-5-methylsulfonylbenzene.
Physical properties of Benzene,1,3-dichloro-5-(methylsulfonyl)- are: (1)ACD/LogP: 2.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.44; (4)ACD/LogD (pH 7.4): 2.44; (5)ACD/BCF (pH 5.5): 42.15; (6)ACD/BCF (pH 7.4): 42.15; (7)ACD/KOC (pH 5.5): 506.59; (8)ACD/KOC (pH 7.4): 506.59; (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: 1.555; (14)Molar Refractivity: 49.85 cm3; (15)Molar Volume: 155.1 cm3; (16)Polarizability: 19.76×10-24cm3; (17)Surface Tension: 43.1 dyne/cm; (18)Density: 1.451 g/cm3; (19)Flash Point: 185.3 °C; (20)Enthalpy of Vaporization: 60.65 kJ/mol; (21)Boiling Point: 382.8 °C at 760 mmHg; (22)Vapour Pressure: 1.02E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc(cc(Cl)c1)S(=O)(=O)C
(2)Std. InChI: InChI=1S/C7H6Cl2O2S/c1-12(10,11)7-3-5(8)2-6(9)4-7/h2-4H,1H3
(3)Std. InChIKey: QIYHQTUAQZMJGS-UHFFFAOYSA-N