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CAS No.: | 36117-76-7 |
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Name: | octachlorobiphenol |
Molecular Structure: | |
Formula: | C12H2Cl8O2 |
Molecular Weight: | 461.76708 |
Synonyms: | Biphenol,octachloro- (7CI);Octachlorodihydroxybiphenyl;Octachlorodihydroxydiphenyl;2',3',4,4',5,5',6,6'-Octachlorobiphenyl-2,3-diol; |
EINECS: | 252-877-6 |
Density: | 1.868 g/cm3 |
Boiling Point: | 480.9 °C at 760 mmHg |
Flash Point: | 244.7 °C |
This chemical is called [1,1'-Biphenyl]-ar,ar'-diol,octachloro- (9CI), and it can also be named as Biphenyldiol, octachloro-. With the molecular formula of C12H2Cl8O2, its molecular weight is 461.76708. The CAS registry number of this chemical is 36117-76-7, and its IUPAC name is3,4,5-trichloro-6-(2,3,4,5,6-pentachlorophenyl)benzene-1,2-diol.
Other characteristics of the [1,1'-Biphenyl]-ar,ar'-diol,octachloro- (9CI) can be summarised as follows: (1)ACD/LogP: 7.39; (2)# of Rule of 5 Violations: 1; (3)#H bond acceptors: 2; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 3; (6)Polar Surface Area: 18.46 Å2; (7)Index of Refraction: 1.683; (8)Molar Refractivity: 93.76 cm3; (9)Molar Volume: 247.1 cm3; (10)Polarizability: 37.17×10-24 cm3; (11)Surface Tension: 63.4 dyne/cm; (12)Density: 1.868 g/cm3; (13)Flash Point: 244.7 °C; (14)Enthalpy of Vaporization: 77.4 kJ/mol; (15)Boiling Point: 480.9 °C at 760 mmHg; (16)Vapour Pressure: 7.12E-10 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: Clc1c(c(Cl)c(Cl)c(Cl)c1Cl)c2c(O)c(O)c(Cl)c(Cl)c2Cl
2.InChI: InChI=1/C12H2Cl8O2/c13-3-1(4(14)7(17)9(19)6(3)16)2-5(15)8(18)10(20)12(22)11(2)21/h21-22H
3.InChIKey: NSAHLNKCXHQCGY-UHFFFAOYAZ
The toxicity data is as follows:
Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
rabbit | LD50 | oral | 200mg/kg (200mg/kg) | BEHAVIORAL: COMA | Journal of Industrial Hygiene and Toxicology. Vol. 29, Pg. 1, 1947. |
rat | LD50 | oral | 360mg/kg (360mg/kg) | BEHAVIORAL: COMA | Journal of Industrial Hygiene and Toxicology. Vol. 29, Pg. 1, 1947. |