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| CAS No.: | 3958-60-9 |
|---|---|
| Name: | 2-Nitrobenzyl bromide |
| Article Data: | 67 |
| Molecular Structure: | |
|
|
|
| Formula: | C7H6BrNO2 |
| Molecular Weight: | 216.034 |
| Synonyms: | Toluene,a-bromo-o-nitro- (6CI,8CI);1-(Bromomethyl)-2-nitrobenzene;NSC 95415;o-(Bromomethyl)nitrobenzene;o-Nitrobenzyl bromide;a-Bromo-o-nitrotoluene; |
| EINECS: | 223-558-9 |
| Density: | 1.652 g/cm3 |
| Melting Point: | 44-46 °C(lit.) |
| Boiling Point: | 275.2 °C at 760 mmHg |
| Flash Point: | 120.2 °C |
| Solubility: | insoluble in water |
| Appearance: | white to light yellow crystal powder |
| Hazard Symbols: |
|
| Risk Codes: | 34 |
| Safety: | 26-36/37/39-45 |
| Transport Information: | UN 3261 8/PG 2 |
| PSA: | 45.82000 |
| LogP: | 3.01290 |
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| Conditions | Yield |
|---|---|
| With dihydrogen peroxide; bromine In dichloromethane; water for 4h; Reflux; | 100% |
| Stage #1: 1-methyl-2-nitrobenzene With 2,2'-azobis(isobutyronitrile) In 1,2-dichloro-ethane for 0.333333h; Stage #2: With hydrogen bromide; dihydrogen peroxide In 1,2-dichloro-ethane at 72 - 75℃; for 2h; Solvent; Temperature; | 98.5% |
| With sodium hypochlorite; 2,2'-azobis(isobutyronitrile); hydrogen bromide In chlorobenzene at 85℃; for 7h; Temperature; Solvent; | 97% |
| Conditions | Yield |
|---|---|
| With 4-aminophenyl diphenylphosphinite; bromine In dichloromethane at 20℃; for 0.416667h; | 97% |
| With carbon tetrabromide; triphenylphosphine In tetrahydrofuran at 20℃; for 2h; Inert atmosphere; | 94% |
| With phosphorus tribromide In dichloromethane at 0 - 20℃; for 1h; Inert atmosphere; | 76% |
- 38177-30-9
1-(methoxymethyl)-2-nitrobenzene
- 3958-60-9
2-nitrophenylmethyl bromide
| Conditions | Yield |
|---|---|
| With hydrogen bromide; acetic acid at 65℃; for 2h; Inert atmosphere; | 95.1% |
- 612-25-9
2-Nitrobenzyl alcohol
- 631-61-8
ammonium acetate
A
- 77376-01-3
acetic acid 2-nitro-benzyl ester
B
- 3958-60-9
2-nitrophenylmethyl bromide
| Conditions | Yield |
|---|---|
| With N-Bromosuccinimide; triphenylphosphine In acetonitrile at 20℃; for 12h; Cooling with ice; | A 78% B 15% |
- 56-23-5
tetrachloromethane
- 128-08-5
N-Bromosuccinimide
- 88-72-2
1-methyl-2-nitrobenzene
- 94-36-0
dibenzoyl peroxide
- 3958-60-9
2-nitrophenylmethyl bromide
- 88-72-2
1-methyl-2-nitrobenzene
A
- 65962-15-4
o-nitro-α,α-dibromomethylbenzene
B
- 3958-60-9
2-nitrophenylmethyl bromide
| Conditions | Yield |
|---|---|
| With bromine In tetrachloromethane Heating; Irradiation; | A 41 % Chromat. B 52 % Chromat. |
- 29872-21-7
2-nitrobenzyl iodide
- 20545-30-6
bis(triphenylphosphoranylidene)ammonium bromide
B
- 3958-60-9
2-nitrophenylmethyl bromide
| Conditions | Yield |
|---|---|
| In acetonitrile at 25℃; Equilibrium constant; |
- 91997-40-9
2-nitrobenzyl selenocyanate
- 20545-30-6
bis(triphenylphosphoranylidene)ammonium bromide
B
- 3958-60-9
2-nitrophenylmethyl bromide
| Conditions | Yield |
|---|---|
| In acetonitrile at 25℃; Rate constant; Equilibrium constant; |
- 85071-27-8
2-nitrobenzyl thiocyanate
- 20545-30-6
bis(triphenylphosphoranylidene)ammonium bromide
A
- 21050-13-5
bis(triphenylphosphine)iminium chloride
B
- 3958-60-9
2-nitrophenylmethyl bromide
| Conditions | Yield |
|---|---|
| In acetonitrile at 25℃; Rate constant; Equilibrium constant; |
- 612-23-7
2-nitrobenzyl chloride
- 20545-30-6
bis(triphenylphosphoranylidene)ammonium bromide
A
- 21050-13-5
bis(triphenylphosphine)iminium chloride
B
- 3958-60-9
2-nitrophenylmethyl bromide
| Conditions | Yield |
|---|---|
| In acetonitrile at 25℃; Equilibrium constant; |
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Chemistry
Product Name: 2-Nitrobenzyl bromide (CAS NO.3958-60-9)
Molecular formula:C7H6BrNO2
Molar mass: 216.03 g/mol
State : white to light yellow crystal powde
Flash Point: 120.2 °C
Melting point: 44-46 °C(lit.)
Boiling Point: 275.2 °C at 760 mmHg
Vapour Pressure: 0.00868 mmHg at 25°C
Density: 1.652 g/cm3
Index of Refraction: 1.611
Molar Refractivity: 45.44 cm3
Molar Volume: 130.7 cm3
XLogP3-AA: 2.7
H-Bond Donor: 0
H-Bond Acceptor: 2
Structure Descriptors of 2-Nitrobenzyl bromide (CAS NO.3958-60-9):
IUPAC Name: 1-(bromomethyl)-2-nitrobenzene
Canonical SMILES: C1=CC=C(C(=C1)CBr)[N+](=O)[O-]
InChI: InChI=1S/C7H6BrNO2/c8-5-6-3-1-2-4-7(6)9(10)11/h1-4H,5H2
InChIKey: HXBMIQJOSHZCFX-UHFFFAOYSA-N
Product Categories: Aromatic Halides (substituted); Biochemistry; Nucleosides, Nucleotides & Related Reagents; Protecting Agents for Hydroxyl and Amino Groups; Protecting Agents, Phosphorylating Agents & Condensing Agents
Uses
2-Nitrobenzyl bromide (CAS NO.3958-60-9) has been used as intermediates of Organic synthesis . It has been used in the production expectorant agent:hydrochloride of Bromine amine ,too .
Production
By adding The carbon tetrachloride, o-nitro-toluene and azobisisobutyronitrile in aqueous solution into reaction tank, stirring heated, dropping bromine in carbon tetrachloride solution, then keep dropping back to finish and continue to return for 5-6h, at last ,bromide o-nitro benzyl bromide is generated.
Safety Profile
Decomposes exothermically at 100°C. It has caused plant scale explosions. When heated to decomposition it emits toxic fumes of NOx and Br−. See also 4-NITROBENZYL BROMIDE and NITRO COMPOUNDS of AROMATIC HYDROCARBONS.
Safety Information of 2-Nitrobenzyl bromide (CAS NO.3958-60-9):
Hazard Codes: C
Risk Statements:
34: Causes burns
Safety Statements:
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36: Wear suitable protective clothing
37: Wear suitable gloves
39: Wear eye/face protection
45: In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
RIDADR: UN 3261 8/PG 2
WGK Germany: 3
F: 4.8-19-21
HazardClass: 8
PackingGroup: II
HS Code: 29049085
Specification
2-Nitrobenzyl bromide , its CAS NO. is 3958-60-9, the synonyms are alpha-Bromo-2-nitrotoluene ; o-Nitrobenzyl bromide ; 1-(Bromomethyl)-2-nitro-benzene .