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| CAS No.: | 14458-95-8 |
|---|---|
| Name: | 5,6,7,8,9,9-hexachloro-1,4,4a,5,8,8a-hexahydro-1,4:5,8-dimethanophthalazine 2-oxide |
| Molecular Structure: | |
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| Formula: | C10H6 Cl6 N2 O |
| Molecular Weight: | 382.888 |
| Synonyms: | 1,4:5,8-Dimethanophthalazine,5,6,7,8,9,9-hexachloro-1,4,4a,5,8,8a-hexahydro-, oxide (6CI); SD 3450 |
| Density: | 2.32g/cm3 |
| Boiling Point: | 449.1°Cat760mmHg |
| Flash Point: | 225.4°C |
| Safety: | Poison by ingestion. When heated to decomposition it emits toxic fumes of Cl− and NOx. |
| PSA: | 41.11000 |
| LogP: | 3.57570 |
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Chemistry
Empirical Formula: C10H6Cl6N2O
Molecular Weight: 382.8854g/mol
Structure of 5,6,7,8,9,9-Hexachloro-1,4,4a,5,8,8a-hexahydro-1,4:5,8-dimethanophthalazine 2-oxide (CAS NO.14458-95-8):
Index of Refraction: 1.883
Molar Refractivity: 75.49 cm3
Molar Volume: 164.3 cm3
Polarizability: 29.92×10-24cm3
Surface Tension: 84.6 dyne/cm
Density: 2.32 g/cm3
Flash Point: 225.4 °C
Enthalpy of Vaporization: 68.05 kJ/mol
Boiling Point: 449.1 °C at 760 mmHg
Vapour Pressure: 7.81E-08 mmHg at 25°C
Classification Code: Insecticide
Canonical SMILES: C1C2C3C(C1[N+](=N2)[O-])C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl
InChI: InChI=1S/C10H6Cl6N2O/c11-6-7(12)9(14)5-3-1-2(17-18(3)19)4(5)8(6,13)10(9,15)16/h2-5H,1H2
InChIKey: VYPDNJFWSQKSHQ-UHFFFAOYSA-N
Toxicity Data With Reference
| 1. | orl-rat LD50:2800 µg/kg | TXAPA9 Toxicology and Applied Pharmacology. 21 (1972),315. | ||
| 2. | orl-mus LDLo:5500 µg/kg | AECTCV Archives of Environmental Contamination and Toxicology. 14 (1985),111. | ||
| 3. | orl-bwd LD50:25 mg/kg | TXAPA9 Toxicology and Applied Pharmacology. 21 (1972),315. |
Safety Profile
Poison by ingestion. When heated to decomposition it emits toxic fumes of Cl− and NOx.
Specification
5,6,7,8,9,9-Hexachloro-1,4,4a,5,8,8a-hexahydro-1,4:5,8-dimethanophthalazine 2-oxide , its cas register number is 14458-95-8. It also can be called 1,4:5,8-Dimethanophthalazine, 5,6,7,8,9,9-hexachloro-1,4,4a,5,8,8a-hexahydro-, oxide (6CI) ; 4-23-00-01184 (Beilstein Handbook Reference) ; AI3-25582 ; BRN 0042225 ; ENT 25582 ; SD 3450 ; Shell SD-3450 .