CAS No.20244-61-5,2,4,4,6-TETRABROMO-2,5-CYCLOHEXADIENONE Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	20244-61-5
Name:	2,4,4,6-TETRABROMO-2,5-CYCLOHEXADIENONE
Article Data:	32

Formula:	C₆H₂Br₄O
Molecular Weight:	409.697
Synonyms:	2,4,4,6-Tetrabromo-2,5-cyclohexadien-1-one;2,4,4,6-Tetrabromo-2,5-cyclohexadienone;NSC 176338;TABCO;TBCD;TBHCD;
EINECS:	243-638-7
Density:	2.897 g/cm³
Melting Point:	120-127 °C
Boiling Point:	365.8 °C at 760 mmHg
Flash Point:	136 °C
Solubility:	Insoluble in water.
Appearance:	orange to brown fine crystalline powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-37/39
PSA:	17.07000
LogP:	3.61280

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Specification

This chemical is called 2,4,4,6-Tetrabromo-2,5-cyclohexadienone, and it can also be named as 2,5-Cyclohexadien-1-one, 2,4,4,6-tetrabromo-. With the molecular formula of C₆H₂Br₄O, its molecular weight is 409.69. The CAS registry number of this chemical is 20244-61-5, and its product categories are Bromination; Halogenation; Synthetic Organic Chemistry; C3 to C6; Carbonyl Compounds; Ketones. In additon, this chemical should be stored at the temperature of 0-6 °C.

Other characteristics of the 2,4,4,6-Tetrabromo-2,5-cyclohexadienone can be summarised as followings: (1)ACD/LogP: 3.41; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.41; (4)ACD/LogD (pH 7.4): 3.41; (5)ACD/BCF (pH 5.5): 230.16; (6)ACD/BCF (pH 7.4): 230.16; (7)ACD/KOC (pH 5.5): 1707.47; (8)ACD/KOC (pH 7.4): 1707.47; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 17.07 Å²; (13)Index of Refraction: 1.757; (14)Molar Refractivity: 58.05 cm³; (15)Molar Volume: 141.3 cm³; (16)Polarizability: 23.01×10^-24cm³; (17)Surface Tension: 78.8 dyne/cm; (18)Density: 2.897 g/cm³; (19)Flash Point: 136 °C; (20)Enthalpy of Vaporization: 61.21 kJ/mol; (21)Boiling Point: 365.8 °C at 760 mmHg; (22)Vapour Pressure: 1.53E-05 mmHg at 25°C.

Production method of this chemical: The 2,4,4,6-Tetrabromo-2,5-cyclohexadienone could be obtained the reactant of phenol , the reagents of 1,3-dibromo-5,5-dimethylhydantoin and glacial acetic acid, and the solvent of H₂O. The yield is 83 %. In addition, this reaction should be taken for 5 minutes.

Uses of this chemical: The 2,4,6-tribromo-phenol could be obtained by the reactant of 2,4,4,6-Tetrabromo-2,5-cyclohexadienone, the reagent of betaine, and the solvent of ethanol. The yield is 71.4 % . This reaction should be taken for 3 days at the temperature of 60 °C.

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin, so you should wear suitable protective clothing when you use it. In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1.SMILES: BrC=1C(=O)C(\Br)=C/C(Br)(Br)C=1
2.InChI: InChI=1/C6H2Br4O/c7-3-1-6(9,10)2-4(8)5(3)11/h1-2H
3.InChIKey: NJQJGRGGIUNVAB-UHFFFAOYAC