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| CAS No.: | 488-48-2 |
|---|---|
| Name: | BROMANIL |
| Molecular Structure: | |
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| Formula: | C6Br4O2 |
| Molecular Weight: | 423.681 |
| Synonyms: | Quinone,tetrabromo- (4CI);p-Benzoquinone, 2,3,5,6-tetrabromo- (8CI);p-Benzoquinone,tetrabromo- (6CI,7CI);2,3,5,6-Tetrabromo-1,4-benzoquinone;2,3,5,6-Tetrabromo-p-benzoquinone;3,4,5,6-Tetrabromocyclohexadiene-1,2-dione;Bromanil;NSC 36927;Tetrabromo-1,4-benzoquinone;Tetrabromo-p-benzoquinone;Tetrabromo-p-quinone;Tetrabromobenzoquinone;Tetrabromoquinone;p-Bromanil;p-Bromoanil; |
| EINECS: | 207-679-4 |
| Density: | 3.127 g/cm3 |
| Melting Point: | 292-294 °C(lit.) |
| Boiling Point: | 340.5 °C at 760 mmHg |
| Flash Point: | 120 °C |
| Appearance: | yellow crystalline powder |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 34.14000 |
| LogP: | 3.14100 |
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Specification
The 2,5-Cyclohexadiene-1,4-dione,2,3,5,6-tetrabromo-, with the CAS registry number 488-48-2, is also known as Tetrabromo-1,4-benzoquinone. It belongs to the product categories of Benzoquinones; Benzoquinones, etc. (Charge Transfer Complexes); Charge Transfer Complexes for Organic Metals; Functional Materials; Oxidation; Synthetic Organic Chemistry. Its EINECS number is 207-679-4. This chemical's molecular formula is C6Br4O2 and molecular weight is 423.68. What's more, its systematic name is 2,3,5,6-tetrabromocyclohexa-2,5-diene-1,4-dione. Its classification code is Drug / Therapeutic Agent. It should be sealed and stored in a cool, ventilated and dry place.
Physical properties of 2,5-Cyclohexadiene-1,4-dione,2,3,5,6-tetrabromo- are: (1)ACD/LogP: 2.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.05; (4)ACD/LogD (pH 7.4): 2.05; (5)ACD/BCF (pH 5.5): 21.31; (6)ACD/BCF (pH 7.4): 21.31; (7)ACD/KOC (pH 5.5): 310.92; (8)ACD/KOC (pH 7.4): 310.92; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 34.14 Å2; (13)Index of Refraction: 1.806; (14)Molar Refractivity: 58.26 cm3; (15)Molar Volume: 135.4 cm3; (16)Polarizability: 23.09×10-24cm3; (17)Surface Tension: 94.8 dyne/cm; (18)Density: 3.127 g/cm3; (19)Flash Point: 120 °C; (20)Enthalpy of Vaporization: 58.41 kJ/mol; (21)Boiling Point: 340.5 °C at 760 mmHg; (22)Vapour Pressure: 8.54E-05 mmHg at 25°C.
Preparation of 2,5-Cyclohexadiene-1,4-dione,2,3,5,6-tetrabromo-: this chemical can be prepared by benzene-1,4-diol at the temperature of 60 °C. This reaction will need reagent benzyltrimethylammonium tribromide and solvents acetic acid, H2O with the reaction time of 5 hours. The yield is about 88%.
Uses of 2,5-Cyclohexadiene-1,4-dione,2,3,5,6-tetrabromo-: it can be used to produce 2,5-diamino-3,6-dibromo-[1,4]benzoquinone by heating. It will need reagent NH3 and solvent ethanol with the reaction time of 8 hours. The yield is about 84%.
![2,5-Cyclohexadiene-1,4-dione,2,3,5,6-tetrabromo- can be used to produce 2,5-diamino-3,6-dibromo-[1,4]benzoquinone by heating](/UserFilesUpload/Uses of 2,5-Cyclohexadiene-1,4-dione,2,3,5,6-tetrabromo-.jpg)
When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing and gloves.
You can still convert the following datas into molecular structure:
(1)SMILES: BrC=1C(=O)C(\Br)=C(\Br)C(=O)C=1Br
(2)InChI: InChI=1S/C6Br4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11
(3)InChIKey: LWHDQPLUIFIFFT-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD | intraperitoneal | > 500mg/kg (500mg/kg) | "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 5, Pg. 144, 1953. |