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| CAS No.: | 149949-86-0 |
|---|---|
| Name: | 3-Methylsulfonyl-2,2',4',5,6-pentachlorobiphenyl |
| Molecular Structure: | |
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| Formula: | C13H7Cl5O2S |
| Molecular Weight: | 404.5235 |
| Synonyms: | 3-(Methylsulfonyl)-2,2',4',5,6-pentachlorobiphenyl;5-Methylsulfonyl-2,3,6,2',4'-pentachlorobiphenyl;5-Methylsulfonyl-PCB 91; |
| Density: | 1.578 g/cm3 |
| Boiling Point: | 506.5 °C at 760 mmHg |
| Flash Point: | 260.1 °C |
| PSA: | 42.52000 |
| LogP: | 7.10490 |
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Specification
The 1,1'-Biphenyl,2,2',3,4',6-pentachloro-5-(methylsulfonyl)- is an organic compound with the formula C13H7Cl5O2S. The IUPAC name of this chemical is 1,2,4-Trichloro-3-(2,4-dichlorophenyl)-5-methylsulfonylbenzene. With the CAS registry number 149949-86-0, it is also named as 3-Methylsulfonyl-2,2',4',5,6-pentachlorobiphenyl. Besides, its molecular weight is 404.5235.
Physical properties about 1,1'-Biphenyl,2,2',3,4',6-pentachloro-5-(methylsulfonyl)- are: (1)ACD/LogP: 5.41; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.41; (4)ACD/LogD (pH 7.4): 5.41; (5)ACD/BCF (pH 5.5): 7609.44; (6)ACD/BCF (pH 7.4): 7609.44; (7)ACD/KOC (pH 5.5): 20886.36; (8)ACD/KOC (pH 7.4): 20886.36; (9)#H bond acceptors: 2; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 42.52 Å2; (12)Index of Refraction: 1.611; (13)Molar Refractivity: 89.03 cm3; (14)Molar Volume: 256.2 cm3; (15)Polarizability: 35.29×10-24 cm3; (16)Surface Tension: 49.8 dyne/cm; (17)Density: 1.578 g/cm3; (18)Flash Point: 260.1 °C; (19)Enthalpy of Vaporization: 74.7 kJ/mol; (20)Boiling Point: 506.5 °C at 760 mmHg; (21)Vapour Pressure: 7.01E-10 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1)InChI: InChI=1/C13H7Cl5O2S/c1-21(19,20)10-5-9(16)12(17)11(13(10)18)7-3-2-6(14)4-8(7)15/h2-5H,1H3
(2)InChIKey: PKWOFGBAESPSGY-UHFFFAOYAF
(3)Std. InChI: InChI=1S/C13H7Cl5O2S/c1-21(19,20)10-5-9(16)12(17)11(13(10)18)7-3-2-6(14)4-8(7)15/h2-5H,1H3
(4)Std. InChIKey: PKWOFGBAESPSGY-UHFFFAOYSA-N