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CAS No.: | 71669-28-8 |
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Name: | 1,2,4,7-Tetrachlorodibenzo[1,4]dioxin |
Article Data: | 1 |
Molecular Structure: | |
Formula: | C12H4Cl4O2 |
Molecular Weight: | 321.975 |
Synonyms: | 1,2,4,7-TCDD;1,2,4,7-Tetrachlorodibenzo-p-dioxin;1,2,4,7-Tetrachlorodibenzodioxin;1,3,4,8-Tetrachlorodibenzo-p-dioxin;PCDD 33; |
Density: | 1.643 g/cm3 |
Boiling Point: | 412 °C at 760 mmHg |
Flash Point: | 161.2 °C |
PSA: | 18.46000 |
LogP: | 6.19820 |
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This chemical is called Dibenzo(b,e)(1,4)dioxin, 1,2,4,7-tetrachloro-, and it can also be named as 1,2,4,7-Tetrachlorodibenzo-p-dioxin. With the molecular formula of C12H4Cl4O2, its molecular weight is 321.97. The CAS registry number of this chemical is 71669-28-8.
(1)ACD/LogP: 6.63; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.63; (4)ACD/LogD (pH 7.4): 6.63; (5)ACD/BCF (pH 5.5): 64798.07; (6)ACD/BCF (pH 7.4): 64798.07; (7)ACD/KOC (pH 5.5): 96760.21; (8)ACD/KOC (pH 7.4): 96760.21; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.655; (14)Molar Refractivity: 71.97 cm3; (15)Molar Volume: 195.9 cm3; (16)Polarizability: 28.53×10-24cm3; (17)Surface Tension: 57.4 dyne/cm; (18)Density: 1.643 g/cm3; (19)Flash Point: 161.2 °C; (20)Enthalpy of Vaporization: 63.87 kJ/mol; (21)Boiling Point: 412 °C at 760 mmHg; (22)Vapour Pressure: 1.28E-06 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: Clc2cc1Oc3c(Cl)cc(Cl)c(Cl)c3Oc1cc2
2.InChI: InChI=1/C12H4Cl4O2/c13-5-1-2-8-9(3-5)18-11-7(15)4-6(14)10(16)12(11)17-8/h1-4H
3.InChIKey: SMPHQCMJQUBTFZ-UHFFFAOYAS