Products Categories
| CAS No.: | 585-79-5 |
|---|---|
| Name: | 3-Bromonitrobenzene |
| Article Data: | 95 |
| Molecular Structure: | |
|
|
|
| Formula: | C6H4BrNO2 |
| Molecular Weight: | 202.007 |
| Synonyms: | 1-Bromo-3-nitrobenzene;3-Bromo-1-nitrobenzene;3-Nitro-1-bromobenzene;3-Nitrobromobenzene;3-Nitrophenyl bromide;NSC 7084;m-Bromonitrobenzene;m-Nitrobromobenzene;m-Nitrophenyl bromide;Benzene,1-bromo-3-nitro-; |
| EINECS: | 209-563-9 |
| Density: | 1.719 g/cm3 |
| Melting Point: | 51-54 °C |
| Boiling Point: | 265 °C at 760 mmHg |
| Flash Point: | 103.6 °C |
| Solubility: | Soluble in alcohol, benzene and ether, insoluble in water |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
 Xn,  T,  Xi
|
| Risk Codes: | 36/37/38-20/21/22-33-23/24/25 |
| Safety: | 36/37/39-26-22-45-37-28A-28-37/39 |
| Transport Information: | UN 2732 |
| PSA: | 45.82000 |
| LogP: | 2.88050 |
- 81281-59-67-Benzylideneaminotheophylline
- 82993-81-5D-threo-Ritalinic acid hydrochloride
- 73441-42-6METHYL-5-CHLORO-2,2-DIMETHYLVALERATE
- 68439-39-4Poly(oxy-1,2-ethanediyl), alpha-(2-ethylhexyl)-omega-hydroxy-,
- 852475-26-4MC1568
- 958254-66-51H-Imidazo[4,5-b]pyridine-2-carboxaldehyde, 1-methyl-, hydrochloride
- 99170-93-1N-Methyl-2-oxazolamine
- 717878-06-31-(4-fluorophenyl)-4-nitro-1H-imidazole
- 914458-26-7[5-(2-fluorophenyl)-1-pentyl-1H-pyrrol-3-yl]-1-naphthalenyl-Methanone
- 894852-01-87-BROMO-2,2-DIMETHYL-2H-PYRIDO[3,2-B][1,4]OXAZIN-3(4H)-ONE
What can I do for you?
Get Best Price
Consensus Reports
Standards and Recommendations
Specification
1. Introduction of 3-Bromonitrobenzene
3-Bromonitrobenzene with the CAS registry number 585-79-5, is also named as m-Bromonitrobenzene. The IUPAC name of 3-Nitrobromobenzene is 1-bromo-3-nitrobenzene. The product's categories are Aromatic Halides (substituted); Benzene Derivates; Bromine Compounds; Nitro Compounds; Nitrogen Compounds; Organic Building Blocks. 3-Bromonitrobenzene is white to light yellow crystal powder which is soluble in alcohol, benzene and ether, insoluble in water. 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 3-Nitrobromobenzene separate from raw materials of food.
2. Properties of 3-Bromonitrobenzene
(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)#H bond acceptors: 3; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 1; (8)Polar Surface Area: 45.82 Å2; (9)Index of Refraction: 1.605; (10)Molar Refractivity: 40.48 cm3; (11)Molar Volume: 117.4 cm3; (12)Polarizability: 16.05×10-24 cm3; (13)Surface Tension: 50.5 dyne/cm; (14)Enthalpy of Vaporization: 48.26 kJ/mol; (15)Vapour Pressure: 0.0154 mmHg at 25°C; (16)Exact Mass: 200.942541; (17)MonoIsotopic Mass: 200.942541; (18)Topological Polar Surface Area: 45.8; (19)Heavy Atom Count: 10; (20)Complexity: 134.
3. Structure Descriptors of 3-Bromonitrobenzene
1. SMILES:O=[N+]([O-])c1cc(Br)ccc1
2. InChI:InChI=1/C6H4BrNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H
3. InChIKey:FWIROFMBWVMWLB-UHFFFAOYAI
4. Safety Information of 3-Bromonitrobenzene
Hazard Symbols:
Xn;
T;
Xi
Risk Codes:
R36/37/38:Irritating to eyes, respiratory system and skin.
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
R33:Danger of cumulative effects.
R23/24/25:Toxic by inhalation, in contact with skin and if swallowed.
Safety Description:
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S22:Do not breathe dust.
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S37:Wear suitable gloves.
S28:After contact with skin, wash immediately with plenty of soap-suds.
S37/39:Wear suitable gloves and eye/face protection.
5. Preparation of 3-Bromonitrobenzene
3-Bromonitrobenzene can be obtained by the bromination of nitrobenzene. Adding nitrobenzene, iron powder (half volume) and carbon tetrachloride into reactor. Heating to 120 °C and dropping bromine (1 / 3 volume) in 2h. And then replenishing bromine and iron powder twice that the temperature is at 120-135 °C. Controlling this temperature and stirring 3h. Using steam distillation to collect grease. And cooling to get yellow solid. Finally, using ethanol to get the product.
6. Use of 3-Bromonitrobenzene
3-Bromonitrobenzene is used as intermediate in organic synthesis. In pharmaceutical industry, it is used to synthetize of 1-amino-3-bromobenzene and produce hypnotic, sedative and antiemetic medicines. It also can react with 5-bromo-nicotinic acid methyl ester to get 5-(3-nitro-phenyl)-nicotinic acid methyl ester. This reaction needs reagent Copper bronze, catalytic agent Pd(OAc)2, tri-o-tolylphosphine, NEt3, and solvent dimethylformamide at temperature of 180 °C. The reaction time is 8 hours. The yield is 40%.
.gif)
7. Other details of 3-Bromonitrobenzene
When you are using this chemical, please be cautious about it as the following:
3-Bromonitrobenzene is not only harmful by inhalation, in contact with skin and if swallowed, but also toxic 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. After contact with skin, wash immediately with plenty of soap-suds. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)