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| CAS No.: | 599-52-0 |
|---|---|
| Name: | 2,3,4,4,5,6-Hexachloro-2,5-cyclohexadien-1-one |
| Article Data: | 16 |
| Molecular Structure: | |
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| Formula: | C6Cl6O |
| Molecular Weight: | 300.783 |
| Synonyms: | Hexachlor-cyclohexa-2,5-dienon;hexachloro-cyclohexa-2,5-dienone;hexachlorocyclohexa-2,5-dien-1-one;2,3,4,4,5,6-hexachlorocyclohexa 2,5-dien 1-one;2,3,4,4,5,6-hexachloro-cyclohexadiene-(2,5)-one-(1);Hexachlorocyclohexadienone;Hexachloro-2,5-cyclohexadienone;Hexachloro-2,5-cyclohexadien-1-one;Hexachlorfenol [Czech];Hexachlorfenol;USAF DO-65;2,3,4,4,5,6-hexachlorocyclohexa-2,5-dienone;Pentachlorphenol-chlor;2,3,4,4,5,6-hexachloro-2,5-cyclohexadiene-1-one; |
| Density: | 1.85g/cm3 |
| Boiling Point: | 318.6°C at 760 mmHg |
| Flash Point: | 134°C |
| Safety: | A poison by ingestion and intraperitoneal routes. An eye and skin irritant. When heated to decomposition it emits toxic fumes of Cl−. |
| PSA: | 17.07000 |
| LogP: | 4.12140 |
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Chemistry
Product Name: Hexachloro-2,5-cyclohexadien-1-one (CAS NO.599-52-0)
Molecular Formula: C6Cl6O
Molecular Weight: 300.76g/mol
Mol File: 599-52-0.mol
Boiling point: 318.6 °C at 760 mmHg
Flash Point: 134 °C
Density: 1.85 g/cm3
Surface Tension: 51.8 dyne/cm
Enthalpy of Vaporization: 56.01 kJ/mol
Vapour Pressure: 0.000358 mmHg at 25°C
XLogP3-AA: 4.1
H-Bond Donor: 0
H-Bond Acceptor: 1
Structure Descriptors of Hexachloro-2,5-cyclohexadien-1-one (CAS NO.599-52-0):
IUPAC Name: 2,3,4,4,5,6-hexachlorocyclohexa-2,5-dien-1-one
Canonical SMILES: C1(=C(C(C(=C(C1=O)Cl)Cl)(Cl)Cl)Cl)Cl
InChI: InChI=1S/C6Cl6O/c7-1-3(13)2(8)5(10)6(11,12)4(1)9
InChIKey: SLKWROUNLHVIIQ-UHFFFAOYSA-N
Toxicity Data With Reference
| 1. | skn-rbt 500 mg/24H SEV | 28ZPAK Sbornik Vysledku Toxixologickeho Vysetreni Latek A Pripravku Marhold, J.V.,Institut Pro Vychovu Vedoucicn Pracovniku Chemickeho Prumyclu Praha,Czechoslovakia.: 1972,86. | ||
| 2. | eye-rbt 100 mg/24H MOD | 28ZPAK Sbornik Vysledku Toxixologickeho Vysetreni Latek A Pripravku Marhold, J.V.,Institut Pro Vychovu Vedoucicn Pracovniku Chemickeho Prumyclu Praha,Czechoslovakia.: 1972,86. | ||
| 3. | orl-rat LD50:218 mg/kg | 28ZPAK Sbornik Vysledku Toxixologickeho Vysetreni Latek A Pripravku Marhold, J.V.,Institut Pro Vychovu Vedoucicn Pracovniku Chemickeho Prumyclu Praha,Czechoslovakia.: 1972,86. | ||
| 4. | ipr-mus LD50:50 mg/kg | NTIS** National Technical Information Service. (Springfield, VA 22161) (Formerly U.S. Clearinghouse for Scientific and Technical Information) AD277-689 . |
Safety Profile
A poison by ingestion and intraperitoneal routes. An eye and skin irritant. When heated to decomposition it emits toxic fumes of Cl−.
Specification
Hexachloro-2,5-cyclohexadien-1-one , its CAS NO. is 599-52-0, the synonyms are 2,3,4,4,5,6-Hexachlorcyklohexa-2,5-dien-1-on ; 2,3,4,4,5,6-Hexachloro-2,5-cyclohexadienone ; 4-07-00-00289 (Beilstein Handbook Reference) ; AI3-00152 ; BRN 2055056 ; Hexachlorfenol ; Hexachloro-2,5-cyclohexadienone ; Hexachlorocyclohexadienone ; NSC 2131 ; NSC 2868 ; USAF DO-65 ; 2,5-Cyclohexadien-1-one, 2,3,4,4,5,6-hexachloro- .