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1,2-Benzenediol,3,4,5,6-tetrabromo-

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1,2-Benzenediol,3,4,5,6-tetrabromo-

EINECS 207-678-9
CAS No. 488-47-1 Density 2.818 g/cm3
PSA 40.46000 LogP 4.14780
Solubility It is partly miscible with water. Melting Point 189-193 °C(lit.)
Formula C6H2Br4O2 Boiling Point 339.3 °C at 760 mmHg
Molecular Weight 425.697 Flash Point 159 °C
Transport Information N/A Appearance N/A
Safety 26-37/39 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 488-47-1 (TETRABROMOCATECHOL) Hazard Symbols IrritantXi
Synonyms

Pyrocatechol,tetrabromo- (6CI,7CI,8CI);3,4,5,6-Tetrabromo-1,2-benzenediol;3,4,5,6-Tetrabromobenzenediol;3,4,5,6-Tetrabromocatechol;3,4,5,6-Tetrabromopyrocatechol;NSC 36929;NSC 66414;Tetrabromo-1,2-dihydroxybenzene;Tetrabromocatechol;Tetrabromopyrocatechol;

Article Data 29

1,2-Benzenediol,3,4,5,6-tetrabromo- Specification

This chemical is called 1,2-Benzenediol,3,4,5,6-tetrabromo-, and its systematic name is 3,4,5,6-tetrabromobenzene-1,2-diol. With the molecular formula of C6H2Br4O2, its molecular weight is 425.69. The CAS registry number of this chemical is 488-47-1. Additionally, it's testing required upon production or importation.

Other characteristics of the can be summarised as followings: (1)ACD/LogP: 5.91; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.61; (4)ACD/LogD (pH 7.4): 4.01; (5)ACD/BCF (pH 5.5): 9108.19; (6)ACD/BCF (pH 7.4): 229.65; (7)ACD/KOC (pH 5.5): 19477.9; (8)ACD/KOC (pH 7.4): 491.11; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 18.46 Å2; (13)Index of Refraction: 1.737; (14)Molar Refractivity: 60.77 cm3; (15)Molar Volume: 151 cm3; (16)Polarizability: 24.09×10-24cm3; (17)Surface Tension: 71.5 dyne/cm; (18)Density: 2.818 g/cm3; (19)Flash Point: 159 °C; (20)Enthalpy of Vaporization: 60.58 kJ/mol; (21)Boiling Point: 339.3 °C at 760 mmHg; (22)Vapour Pressure: 4.73E-05 mmHg at 25°C.

Uses of this chemical: The 1,2-Benzenediol,3,4,5,6-tetrabromo- could react with 1,1,1-triethoxy-ethane to obtain the 4,5,6,7-tetrabromo-2-ethoxy-2-methyl-benzo[1,3]dioxole. This reaction needs the reagent of sat. solution of HCl/EtOH, and the solvent of toluene. The yield is 70 %. The other condition is heating.

The 1,2-Benzenediol,3,4,5,6-tetrabromo- could react with 1,1,1-triethoxy-ethane to obtain the 4,5,6,7-tetrabromo-2-ethoxy-2-methyl-benzo[1,3]dioxole

When you are using this chemical, please be cautious about it as the following: This chemical is irritating to eyes, respiratory system and skin. You should wear suitable protective clothing if 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: Brc1c(O)c(O)c(Br)c(Br)c1Br
2.InChI: InChI=1/C6H2Br4O2/c7-1-2(8)4(10)6(12)5(11)3(1)9/h11-12H
3.InChIKey: OAUWOBSDSJNJQP-UHFFFAOYAL

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intravenous 42mg/kg (42mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#07867,

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