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| CAS No.: | 61524-51-4 |
|---|---|
| Name: | 4,6-dibromobenzene-1,3-diol |
| Molecular Structure: | |
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| Formula: | C6H4Br2O2 |
| Molecular Weight: | 267.905 |
| Synonyms: | 4,6-Dibromo-1,3-benzenediol;4,6-Dibromoresorcinol;NSC 77964; |
| Density: | 2.257 g/cm3 |
| Boiling Point: | 335.9 °C at 760 mmHg |
| Flash Point: | 157 °C |
| PSA: | 40.46000 |
| LogP: | 2.62280 |
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Specification
The 1, 3-Benzenediol, 4, 6-dibromo-, with the CAS registry number 61524-51-4, is also known as 4, 6-Dibromo-1, 3-benzenediol. This chemical's molecular formula is C6H4Br2O2 and molecular weight is 267.9028. What's more, its IUPAC name is 4, 6-Dibromobenzene-1, 3-diol.
Physical properties about 1, 3-Benzenediol, 4, 6-dibromo- are: (1)ACD/LogP: 3.16; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 2; (4)#H bond donors: 2; (5)#Freely Rotating Bonds: 2; (6)Polar Surface Area: 18.46 Å2; (7)Index of Refraction: 1.69; (8)Molar Refractivity: 45.39 cm3; (9)Molar Volume: 118.6 cm3; (10)Polarizability: 17.99×10-24 cm3; (11)Surface Tension: 66 dyne/cm; (12)Density: 2.257 g/cm3; (13)Flash Point: 157 °C; (14)Enthalpy of Vaporization: 60.2 kJ/mol; (15)Boiling Point: 335.9 °C at 760 mmHg; (16)Vapour Pressure: 5.94E-05 mmHg at 25 °C.
Preparation of 1, 3-Benzenediol, 4, 6-dibromo-: this chemical is prepared by Benzene-1, 3-diol. This reaction needs reagent Benzyltrimethylammonium tribromide (BTMABr3). Meanwhile, it needs solvents CH2Cl2 and Methanol. The reaction time is 30 minutes. Other conditions of this reaction are 1.) ambient temperature; 2.)reagent 2.0 equivalent. The yield is about 92 %.
Uses of 1, 3-Benzenediol, 4, 6-dibromo-: it is used to produce other chemicals. For example, it is used to produce 4-Bromo-benzene-1, 3-diol. The reaction needs solvent Methanol. And it needs two steps, the reaction conditions are 1.) reagent Na2SO3, NaOH aq. sol; 2.) reagent 10 % HCl. The reaction time is 21 hours. The yield is about 62 %.
You can still convert the following datas into molecular structure:
(1) SMILES: Brc1cc(Br)c(O)cc1O
(2) InChI: InChI=1/C6H4Br2O2/c7-3-1-4(8)6(10)2-5(3)9/h1-2,9-10H
(3) InChIKey: GYBSXVSGJLAHDV-UHFFFAOYAN