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| CAS No.: | 99-28-5 |
|---|---|
| Name: | 2,6-Dibromo-4-nitrophenol |
| Article Data: | 57 |
| Molecular Structure: | |
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|
|
| Formula: | C6H3Br2NO3 |
| Molecular Weight: | 296.903 |
| Synonyms: | 3,5-Dibromo-4-hydroxynitrobenzene;4-Nitro-2,6-dibromophenol;NSC 2585; |
| EINECS: | 202-744-3 |
| Density: | 2.247 g/cm3 |
| Melting Point: | 145 °C (dec.)(lit.) |
| Boiling Point: | 297.8 °C at 760 mmHg |
| Flash Point: | 133.9 °C |
| Appearance: | yellow columnar crystals |
| Hazard Symbols: |
 Xn, C
|
| Risk Codes: | 20/21/22-36/37/38 |
| Safety: | 26-36 |
| PSA: | 66.05000 |
| LogP: | 3.34860 |
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Consensus Reports
Reported in EPA TSCA Inventory.
Specification
This chemical has the systematic name 2,6-Dibromo-4-nitrophenol, is also named as phenol, 2,6-dibromo-4-nitro-. With the CAS registry number 99-28-5, its product categories are Aromatic Phenols; Phenol & Thiophenol & Mercaptan; Bromine Compounds; Nitro Compounds; Phenols; Organic Building Blocks; Oxygen Compounds and its classification code is TSCA Flag T [Subject to the Section 4 test rule under TSCA]. However, this chemical which is yellow columnar crystals should be sealed in the cool and dry place, away from heat and fire. It's soluble in ether, carbon disulfide, ethyl acetate, chloroform and hot alcohol, insoluble in benzene, acetic acid and petroleum ether. Moreover, it can be volatile with water vapor.
Other characteristics of the 2,6-Dibromo-4-nitrophenol can be summarised as followings: (1)ACD/LogP: 3.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.29; (4)ACD/LogD (pH 7.4): 0.06; (5)ACD/BCF (pH 5.5): 2.05; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 17.67; (8)ACD/KOC (pH 7.4): 1.04; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 55.05 Å2; (13)Index of Refraction: 1.682; (14)Molar Refractivity: 50.06 cm3; (15)Molar Volume: 132 cm3; (16)Polarizability: 19.84×10-24cm3; (17)Surface Tension: 67.6 dyne/cm; (18)Density: 2.247 g/cm3; (19)Flash Point: 133.9 °C; (20)Enthalpy of Vaporization: 55.92 kJ/mol; (21)Boiling Point: 297.8 °C at 760 mmHg; (22)Vapour Pressure: 0.000744 mmHg at 25°C.
The 2,6-Dibromo-4-nitrophenol could be obtained by the method of Nitrophenol Bromide. And it could be produced by the reactant of 4-nitro-phenol. This reaction needs the reagent of Br2, and the solvent of acetic acid. The yield is 96 %. In addition, this reaction should be taken for 10 hours at the temperature of 20-80°C.
Uses of the 2,6-Dibromo-4-nitrophenol: It's often used as intermediates for organic synthesis and it could react with methanesulfonyl chloride to obtain the methanesulfonic acid-(2,6-dibromo-4-nitro-phenyl ester). This reaction needs the reagent of triethylamine, and the solvent of pyridine. The yield is 61 %.
When you are using this chemical, please be cautious about it as the following: This chemical is irritating / harmful 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: Brc1cc(cc(Br)c1O)[N+]([O-])=O
2.InChI: InChI=1/C6H3Br2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H
3.InChIKey: WBHYZUAQCSHXCT-UHFFFAOYAN
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 56mg/kg (56mg/kg) | U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03498, |