CAS No.488-48-2,BROMANIL Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	488-48-2
Name:	BROMANIL
Article Data:	83

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
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%.

2,5-Cyclohexadiene-1,4-dione,2,3,5,6-tetrabromo- can be prepared by benzene-1,4-diol at the temperature of 60 °C

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

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.