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Cas Database |
| Name |
4-Nitrobenzyl bromide |
EINECS | 202-820-6 |
| CAS No. | 100-11-8 | Density | 1.652 g/cm3 |
| PSA | 45.82000 | LogP | 3.01290 |
| Solubility | It hydrolyzes in water. Soluble in alcohol and ether. | Melting Point |
98 °C |
| Formula | C7H6BrNO2 | Boiling Point | 304.2 °C at 760 mmHg |
| Molecular Weight | 216.034 | Flash Point | 137.8 °C |
| Transport Information | UN 3261 8/PG 2 | Appearance | light yellow acicular crystal powder |
| Safety | 26-36/37/39-45 | Risk Codes | 34 |
| Molecular Structure |
|
Hazard Symbols |
 C, Xi
|
| Synonyms |
Toluene,a-bromo-p-nitro- (6CI,7CI,8CI);1-(Bromomethyl)-4-nitrobenzene;4-(Bromomethyl)nitrobenzene;4-Nitrophenylmethylbromide;NSC 4609;p-(Bromomethyl)nitrobenzene;p-Nitro-a-bromotoluene;p-Nitrobenzyl bromide;a-Bromo-4-nitrotoluene;a-Bromo-p-nitrotoluene; |
Article Data | 156 |
4-Nitrobenzyl bromide Synthetic route
| Conditions | Yield |
|---|---|
| Stage #1: 4-nitrobenzyl chloride With 1,2-Diiodoethane; N,N-dimethyl-formamide; triphenylphosphine at 20℃; for 0.0166667h; Sealed tube; Inert atmosphere; Stage #2: With tetrabutylammomium bromide at 20℃; Sealed tube; Inert atmosphere; | 100% |
| With N-Bromosuccinimide; triphenylphosphine for 0.00555556h; microwave irradiation; | 98% |
| Stage #1: 4-nitrobenzyl chloride With diisopropyl-carbodiimide; copper(II) bis(trifluoromethanesulfonate) In tetrahydrofuran at 100℃; for 0.0833333h; microwave irradiation; Stage #2: With Acetyl bromide In tetrahydrofuran at 150℃; for 0.0833333h; microwave irradiation; Further stages.; | 98% |
| Conditions | Yield |
|---|---|
| With dihydrogen peroxide; bromine In dichloromethane; water for 4h; Reagent/catalyst; Reflux; | 100% |
| With 2,2'-azobis(isobutyronitrile); hydrogen bromide; dihydrogen peroxide at 70 - 120℃; Reagent/catalyst; Temperature; | 99.3% |
| With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) In tetrachloromethane for 3h; Reflux; | 95% |
| Conditions | Yield |
|---|---|
| With sulfuric acid; silica gel; tetramethylammonium nitrate for 0.0333333h; | 97% |
| With sulfuric acid; nitric acid at 0 - 5℃; |
- 18483-99-3
2-(4-nitrobenzyloxy)tetrahydro-2H-pyran
- 100-11-8
1-bromomethyl-4-nitro-benzene
| Conditions | Yield |
|---|---|
| With 4-aminophenyl diphenylphosphinite; bromine In dichloromethane at 20℃; for 1.25h; | 95% |
- 14856-73-6
4-nitrobenzyl trimethylsilyl ether
- 100-11-8
1-bromomethyl-4-nitro-benzene
| Conditions | Yield |
|---|---|
| With 4-aminophenyl diphenylphosphinite; bromine In dichloromethane at 20℃; for 0.833333h; | 95% |
- 1058649-42-5
4-nitro-1-[(ethoxymethoxy)methyl]benzene
- 100-11-8
1-bromomethyl-4-nitro-benzene
| Conditions | Yield |
|---|---|
| With phosphotungstic acid; tetrabutylammomium bromide at 130 - 142℃; for 0.00833333h; Microwave irradiation; Ionic liquid; chemoselective reaction; | 94% |
| With tetrabutylammomium bromide; 1-(n-butyl)-3-methylimidazolium tetrachloroindate at 135 - 140℃; for 0.0333333h; Microwave irradiation; Neat (no solvent); chemoselective reaction; | 85% |
| Conditions | Yield |
|---|---|
| With polymethylhydrosiloxane; dimethylbromosulphonium bromide In chloroform at 20℃; for 8h; | 92% |
| With Dichloromethylsilane; phosphorus tribromide; iron(III) chloride In acetonitrile for 6h; Heating; | 92% |
| With isopinocampheyl-boron dibromide dimethylsulfide complex In hexane at 20℃; for 10h; Reduction; bromination; | 65% |
- 99-99-0
1-methyl-4-nitrobenzene
A
- 619-75-0
1-dibromomethyl-4-nitro-benzene
B
- 100-11-8
1-bromomethyl-4-nitro-benzene
| Conditions | Yield |
|---|---|
| With N-Bromosuccinimide In acetonitrile at 60℃; for 0.833333h; Time; Temperature; Flow reactor; Irradiation; | A n/a B 86% |
| With N-Bromosuccinimide for 0.15h; microwave irradiation; | A 20% B 70% |
| With hydrogen bromide; sodium bromide In chloroform; water at 5 - 15℃; Electrolysis; | A 50% B 50% |
| With N-Bromosuccinimide In Methyl formate Product distribution; with other ten solvents; ylied (max) and selektivity was determined; | |
| With N-Bromosuccinimide at 36℃; for 16h; Irradiation; neat (no solvent); |
- 139884-17-6
1-((methoxymethoxy)methyl)-4-nitrobenzene
- 100-11-8
1-bromomethyl-4-nitro-benzene
| Conditions | Yield |
|---|---|
| With tetrabutylammomium bromide; 1-(n-butyl)-3-methylimidazolium tetrachloroindate at 135 - 140℃; for 0.0333333h; Microwave irradiation; Neat (no solvent); chemoselective reaction; | 86% |
| Conditions | Yield |
|---|---|
| With triphenylphosphine In n-heptane; dichloromethane; ethyl acetate | 85% |
| With triphenylphosphine In n-heptane; dichloromethane; ethyl acetate | 85% |
4-Nitrobenzyl bromide Specification
The 4-Nitrobenzyl bromide , with the register number 100-11-8, could be also called as 1-(bromomethyl)-4-nitro-benzen;4-(bromomethyl)nitrobenzene;alpha-Bromoparanitrotoluene;alpha-bromo-p-nitro-toluen;-Bromo-4-nitro-toluene;Nitrobenzyl bromide;p-(Bromomethyl)nitrobenzene;p-Nitobenzylbromide .
The physical properties of this chemical are as the following: (1)#H bond acceptors: 3 ; (2)#Freely Rotating Bonds: 2 ; (3)Polar Surface Area: 45.82 ; (4)Index of Refraction: 1.611 ; (5)Molar Refractivity: 45.44 cm3 ; (6)Molar Volume: 130.7 cm3 ; (7)Polarizability: 18.01× 10-24 cm3 ; (8)Surface Tension: 52.3 dyne/cm ; (9)Density: 1.652 g/cm3 ; (10)Flash Point: 137.8 °C ; (11)Enthalpy of Vaporization: 52.28 kJ/mol ; (12)Boiling Point: 304.2 °C at 760 mmHg ; (13)Vapour Pressure: 0.0016 mmHg at 25°C.
It is a kind of light yellow acicular crystal powder and it is stable in air but incompatible with bases, amines, oxidizing agents, alcohols. Besides, it is sensitive to moisture and could corrode the steel. Its product categories are including aromatic halides (substituted);methyl halides;phenyls & phenyl-het;protection & derivatization reagents (for synthesis);synthetic organic chemistry;methyl halides;phenyls & phenyl-het.
Being a kind of corrosive chemical, it may destroy living tissue on contact and it is also irritant, so it could cause inflammation to the skin or other mucous membranes. Besides, it could even cause burns. So while dealing with it, you should be very cautious. Wear suitable protective clothing, gloves and eye/face protection. And if in case of contact with eyes, rinse immediately with plenty of water and seek medical advice and if in case of accident or if you feel unwell seek medical advice immediately (show the label where possible). You could also refer to the WGK Germany 3 to obtain more safety information.
As for its usage, it could be the intermediate for the organic synthesis. Besides, it is used as being the systhesis in pesticide and also could be the intermediate of the medicine, dying and the common reagent & organic analysis reagent. What is more, the method to get this kind of chemica is simple. It could be produced from the bromination of nitrotoluene. As to its storage way, it could be kept in room temperatur. Its raw material is 4-Nitrotoluene and its preparation products are flucycloxuron, 4-(morpholinomethyl)aniline, and diethyl(4-nitrobenzyl)phosphonate.
In addition, you could get the molecular structure by using the following datas：
SMILES:BrCc1ccc([N+]([O-])=O)cc1
InChI:InChI=1/C7H6BrNO2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2
InChIKey:VOLRSQPSJGXRNJ-UHFFFAOYAU
Below are the toxicity information of this chemical:
| 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#07695, |
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