- 4-Methylbenzyl acetate
- 4-Methylbenzyl alcohol
- 4-Methylbenzyl bromide
- 4-Methylbenzyl chloride
- 4-Methylbenzyl cyanide
- 4-Methylbenzyl isocyanate
- 4-Methylbenzyl thiocyanate
- 4-Methylbenzylamine
- 4-Methylbenzylsulfonyl chloride
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Cas Database |
| Name |
4-Methylbenzyl bromide |
EINECS | 203-240-6 |
| CAS No. | 104-81-4 | Density | 1.368 g/cm3 |
| PSA | 0.00000 | LogP | 2.88990 |
| Solubility | Practically insoluble in water | Melting Point |
34-36 °C(lit.) |
| Formula | C8H9Br | Boiling Point | 225 °C at 760 mmHg |
| Molecular Weight | 185.063 | Flash Point | 97.8 °C |
| Transport Information | UN 3417 6.1/PG 2 | Appearance | White to pale yellow solid |
| Safety | 26-36/37/39-45 | Risk Codes | 34-20/21/22 |
| Molecular Structure |
|
Hazard Symbols |
 C
|
| Synonyms |
p-Methylbenzyl bromide;p-Xylylbromide;p-Xylyl a-bromide;a-Bromo-p-xylene;a-Bromo-p-xylol;p-Xylene, a-bromo- (6CI,7CI,8CI);1-(Bromomethyl)-4-methylbenzene;4-(Bromomethyl)toluene;4-Methylbenzylbromide;NSC 8050;p-(Bromomethyl)toluene; |
Article Data | 131 |
4-Methylbenzyl bromide Synthetic route
| Conditions | Yield |
|---|---|
| With phosphorus tribromide In benzene at 20℃; | 100% |
| With phosphorus tribromide In dichloromethane at 0℃; for 1h; | 99% |
| With phosphorus tribromide In dichloromethane at 0℃; for 1h; | 99% |
| Conditions | Yield |
|---|---|
| With polymethylhydrosiloxane; dimethylbromosulphonium bromide In chloroform at 20℃; for 4h; | 96% |
| With triethylsilane; trimethylsilyl bromide In acetic acid methyl ester at 20℃; for 1h; | 95% |
| With Dichloromethylsilane; phosphorus tribromide; iron(III) chloride In acetonitrile for 5h; Heating; | 90% |
| Conditions | Yield |
|---|---|
| With sodium bromate; sodium hydrogensulfite In water; ethyl acetate at 20℃; for 4h; Bromination; | A 70% B 6% |
| With N-Bromosuccinimide In water at 25℃; for 22h; Wohl-Ziegler bromination; | A 3% B 66% |
| With hydrogen bromide; dihydrogen peroxide In water at 20℃; Irradiation; | A 10% B 62% |
| Conditions | Yield |
|---|---|
| With sodium bromate; sodium hydrogensulfite In water; acetonitrile at 20℃; for 4h; Bromination; | A 62% B n/a |
| With bromine; bentonite In carbon disulfide for 4h; Heating; | A 50% B 30% |
| With N-Bromosuccinimide In methanol at 150℃; under 2625.26 Torr; for 0.0666667h; microwave irradiation; | A 27 % Chromat. B 32 % Chromat. |
| With hydrogen bromide; dihydrogen peroxide In water at 20℃; for 24h; Darkness; | A 66 %Spectr. B 14 %Spectr. |
| With N-Bromosuccinimide; silver hexafluoroantimonate; adamantan-1-yl(methyl)sulfane In 1,2-dichloro-ethane at 20℃; for 1h; Inert atmosphere; Schlenk technique; | A 50 %Chromat. B 20 %Chromat. |
| Conditions | Yield |
|---|---|
| With bromine In tetrachloromethane Solvent; | 100% |
| With 2,4,4,6-Tetrabromo-2,5-cyclohexadien-1-one; silica gel for 4.5h; UV-irradiation; | 84% |
| With bromine In tetrachloromethane for 1.5h; Ambient temperature; | 83% |
| Conditions | Yield |
|---|---|
| With Ag(Phen)2OTf; dibromoisocyanuric acid In 1,2-dichloro-ethane at 20℃; for 1h; Inert atmosphere; Schlenk technique; | 80% |
- 104-81-4
4-Methylbenzyl bromide
| Conditions | Yield |
|---|---|
| With dipotassium peroxodisulfate; tris(2,2′-bipyridyl)dichlororuthenium(II) hexahydrate; sodium bromide In water; acetonitrile at 20℃; for 24h; Sealed tube; Inert atmosphere; Irradiation; regioselective reaction; | 82% |
| Conditions | Yield |
|---|---|
| With triethylsilane; Acetyl bromide; tin(II) bromide In dichloromethane for 3h; Ambient temperature; | 86% |
- 108-88-3
toluene
- 74-95-3
1,2-dibromomethane
A
- 104-81-4
4-Methylbenzyl bromide
B
- 89-92-9
2-methylbenzyl bromide
| Conditions | Yield |
|---|---|
| Stage #1: toluene With sodium hydride In N,N-dimethyl-formamide at 20℃; Stage #2: 1,2-dibromomethane In N,N-dimethyl-formamide at 60℃; for 2h; |
| Conditions | Yield |
|---|---|
| With chloro-trimethyl-silane; 1,1,3,3-Tetramethyldisiloxane; lithium bromide In acetonitrile at 80℃; for 0.333333h; | A 77 % Spectr. B 97% |
4-Methylbenzyl bromide Specification
The IUPAC name of p-Methylbenzyl bromide is 1-(bromomethyl)-4-methylbenzene. With the CAS registry number 104-81-4, it is also named as p-Xylyl bromide. The product's categorie is benzyl. It is white to pale yellow solid which is soluble in acetone and ether. In addition, this chemical is volatile and hydrolysis. It should be sealed in the container and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.38; (4)ACD/LogD (pH 7.4): 3.38; (5)ACD/BCF (pH 5.5): 217.83; (6)ACD/BCF (pH 7.4): 217.83; (7)ACD/KOC (pH 5.5): 1641.46; (8)ACD/KOC (pH 7.4): 1641.46; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.56; (13)Molar Refractivity: 43.72 cm3; (14)Molar Volume: 135.2 cm3; (15)Polarizability: 17.33×10-24 cm3; (16)Surface Tension: 37.1 dyne/cm; (17)Enthalpy of Vaporization: 44.27 kJ/mol; (18)Vapour Pressure: 0.132 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Exact Mass: 183.988763; (21)MonoIsotopic Mass: 183.988763; (22)Heavy Atom Count: 9; (23)Complexity: 72.6.
Preparation of p-Methylbenzyl bromide: It can be obtained by the reaction of p-xylene and bromine. Heating p-xylene to 120 °C, adding bromine in bright light and stirring. After the reaction, remove hydrogen bromide. The reaction products are vacuum distillation after drying, then we can get the p-Methylbenzyl bromide.
Uses of p-Methylbenzyl bromide: It is used in organic synthesis. For example: It can react with 2,3-dihydro-indole to get 1-(4-methyl-benzyl)-2,3-dihydro-1H-indole. The yield is 65%.
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When you are using this chemical, please be cautious about it as the following:
It is harmful by inhalation, in contact with skin and if swallowed. And it can cause burns. 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. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
1. SMILES:BrCc1ccc(cc1)C
2. InChI:InChI=1/C8H9Br/c1-7-2-4-8(6-9)5-3-7/h2-5H,6H2,1H3
3. InChIKey:WZRKSPFYXUXINF-UHFFFAOYAN
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