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| CAS No.: | 1671-18-7 |
|---|---|
| Name: | 2-CHLORO-1-METHYL-(4-METHYLSULFONYL) BENZENE |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C8H9ClO2S |
| Molecular Weight: | 204.677 |
| Synonyms: | Sulfone,3-chloro-p-tolyl methyl (6CI,7CI,8CI);2-Chloro-1-methyl-4-(methylsulfonyl)benzene;2-Chloro-4-(methylsulfonyl)toluene;3-Chloro-4-methyl(methylsulfonyl)benzene;3-Chloro-4-methylphenyl methylsulfone; |
| Density: | 1.283g/cm3 |
| Melting Point: | 95-96 °C |
| Boiling Point: | 351°Cat760mmHg |
| Flash Point: | 166.1°C |
| PSA: | 42.52000 |
| LogP: | 3.13270 |
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Specification
The 2-Chloro-4-(methylsulfonyl)toluene with the cas number 1671-18-7 is also called Benzene,2-chloro-1-methyl-4-(methylsulfonyl)-. The systematic name is 2-chloro-1-methyl-4-(methylsulfonyl)benzene. Its molecular formula is C8H9ClO2S. This chemical should be stored in dry and cool environment.
The properties of the chemical are: (1)ACD/LogP: 2.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 17; (6)ACD/BCF (pH 7.4): 17; (7)ACD/KOC (pH 5.5): 265; (8)ACD/KOC (pH 7.4): 265; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 42.52Å2; (13)Index of Refraction: 1.535; (14)Molar Refractivity: 49.647 cm3; (15)Molar Volume: 159.437 cm3; (16)Polarizability: 19.682×10-24cm3; (17)Surface Tension: 39.119 dyne/cm; (18)Enthalpy of Vaporization: 57.217 kJ/mol; (19)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Clc1cc(ccc1C)S(=O)(=O)C
(2)InChI: InChI=1/C8H9ClO2S/c1-6-3-4-7(5-8(6)9)12(2,10)11/h3-5H,1-2H3
(3)InChIKey: YHIYSPGAOWANSA-UHFFFAOYAO