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| CAS No.: | 488-47-1 |
|---|---|
| Name: | TETRABROMOCATECHOL |
| Molecular Structure: | |
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| Formula: | C6H2Br4O2 |
| Molecular Weight: | 425.697 |
| 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; |
| EINECS: | 207-678-9 |
| Density: | 2.818 g/cm3 |
| Melting Point: | 189-193 °C(lit.) |
| Boiling Point: | 339.3 °C at 760 mmHg |
| Flash Point: | 159 °C |
| Solubility: | It is partly miscible with water. |
| Hazard Symbols: |
 Xi
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| Risk Codes: | 36/37/38 |
| Safety: | 26-37/39 |
| PSA: | 40.46000 |
| LogP: | 4.14780 |
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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](/UserFilesUpload/uses of 1,2-Benzenediol,3,4,5,6-tetrabromo-.jpg)
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, |