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1-Bromo-2-nitrobenzene CAS No.:577-19-5

1-Bromo-2-nitrobenzene CAS No.:577-19-5

1-Bromo-2-nitrobenzene Consensus Reports Reported in EPA TSCA Inventory. 1-Bromo-2-nitrobenzene Specification The IUPAC name of 2-Nitrobromobenzene is 1-bromo-2-nitrobenzene. With the CAS registry number 577-19-5, it is also named as Benzene, 1-bromo-2-nitro-. The product's categories are...

Name

1-Bromo-2-nitrobenzene

EINECS

209-409-0

CAS No.

577-19-5

Density

1.719 g/cm3

Solubility

insoluble in water

Melting Point

40-42 °C(lit.)

Formula

C6H4BrNO2

Boiling Point

261 °C at 760 mmHg

Molecular Weight

202.02

Flash Point

87.8 °C

Transport Information

UN 3459 6.1/PG 3

Appearance

white to light yellow crystal powder

Safety

36/37-36/37/39-26-22

Risk Codes

20/21/22-36/37/38

Molecular Structure

1.jpg

Hazard Symbols

5(001).jpgXn, 3(001).jpgXi

Synonyms

2-Bromo-1-nitrobenzene;2-Bromonitrobenzene;2-Nitro-1-bromobenzene;2-Nitrobromobenzene;2-Nitrophenyl bromide;NSC 403836;o-Bromonitrobenzene;o-Nitrobromobenzene;o-Nitrophenyl bromide;




1-Bromo-2-nitrobenzene Consensus Reports

Reported in EPA TSCA Inventory.

1-Bromo-2-nitrobenzene Specification

The IUPAC name of 2-Nitrobromobenzene is 1-bromo-2-nitrobenzene. With the CAS registry number 577-19-5, it is also named as Benzene, 1-bromo-2-nitro-. The product's categories are Aromatic Hydrocarbons (substituted) & Derivatives; Benzene Derivates; Miscellaneous; Bromine Compounds; Nitro Compounds; Nitrogen Compounds; Organic Building Blocks. It is white to light yellow crystal powder which is easily soluble in ethanol, soluble in ether and benzene, insoluble in water. What's more, it is stable, combustible and incompatible with strong bases, strong oxidizing agents. When heated to decomposition it emits toxic vapors of NOx and Br−. So the storage environment should be well- ventilated, low-temperature and dry. Keep 2-Nitrobromobenzene separate from oxidants and food additives.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 2.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.52; (4)ACD/LogD (pH 7.4): 2.52; (5)ACD/BCF (pH 5.5): 48.44; (6)ACD/BCF (pH 7.4): 48.44; (7)ACD/KOC (pH 5.5): 559.63; (8)ACD/KOC (pH 7.4): 559.63; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.605; (13)Molar Refractivity: 40.48 cm3; (14)Molar Volume: 117.4 cm3; (15)Polarizability: 16.05×10-24 cm3; (16)Surface Tension: 50.5 dyne/cm; (17)Enthalpy of Vaporization: 47.86 kJ/mol; (18)Vapour Pressure: 0.0192 mmHg at 25°C; (19)Exact Mass: 200.942541; (20)MonoIsotopic Mass: 200.942541; (21)Topological Polar Surface Area: 45.8; (22)Heavy Atom Count: 10; (23)Complexity: 134.

Preparation of 2-Nitrobromobenzene: It can be obtained by o-nitroaniline. The mixture of o-nitroaniline and sulfuric acid is cooled to 0-5 °C. Adding sodium nitrite solution slowly under stirring. When the reaction makes potassium iodide starch test paper turn blue, we stops. The obtained diazonium salt solution adds to 40 °C CuBr solution while stirring. After cooling, it is extracted with diethyl ether. The extract is washed by lye, hydrochloric acid and water. Then we can get the product after the recovery of ether. The yield is 70%.

Uses of 2-Nitrobromobenzene: It is used in organic synthesis. It also can react with 2-methylamino-benzoic acid to get N-methyl-N-(2-nitro-phenyl)-anthranilic acid. This reaction needs reagents potassium carbonate, copper powder and isoamyl alcohol.

1.jpg


When you are using this chemical, please be cautious about it as the following:

It is not only harmful by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. So people should not breathe dust. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.

1. SMILES:O=[N+]([O-])c1ccccc1Br

2. InChI:InChI=1/C6H4BrNO2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H 

3. InChIKey:ORPVVAKYSXQCJI-UHFFFAOYAL


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