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| CAS No.: | 589-15-1 |
|---|---|
| Name: | 4-Bromobenzyl bromide |
| Molecular Structure: | |
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|
|
| Formula: | C7H6Br2 |
| Molecular Weight: | 249.933 |
| Synonyms: | Toluene,p,a-dibromo- (6CI,7CI,8CI);1-(Bromomethyl)-4-bromobenzene;1-Bromo-4-(bromomethyl)benzene;4-Bromo-1-bromomethylbenzene;4-Bromobenzylbromide;NSC 113584;p-Bromobenzyl bromide;a,p-Dibromotoluene;Benzene,1-bromo-4-(bromomethyl)-; |
| EINECS: | 209-636-5 |
| Density: | 1.849 g/cm3 |
| Melting Point: | 62-64 °C(lit.) |
| Boiling Point: | 258.2 °C at 760 mmHg |
| Flash Point: | 122.2 °C |
| Solubility: | easily soluble in hot alcohol, ether, carbon disulfide, benzene and glacial acetic acid, soluble in water and alcohol |
| Appearance: | white solid |
| Hazard Symbols: |
 C
|
| Risk Codes: | 34-42/43 |
| Safety: | 22-26-36/37/39-45-25 |
| Transport Information: | UN 1224 3/PG 3 |
| PSA: | 0.00000 |
| LogP: | 3.34400 |
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| Conditions | Yield |
|---|---|
| Stage #1: 4-(methylthio)benzyl alcohol With triphenylphosphine dibromide 1:1 addition complex In acetonitrile at 0℃; for 0.166667h; Bromination; Stage #2: With aluminum oxide; Oxone In chloroform for 2h; Hydrolysis; Heating; | 100% |
| Conditions | Yield |
|---|---|
| With bromine; triphenylphosphine In dichloromethane at -78 - 20℃; for 18h; Inert atmosphere; | 99% |
| With 1,1,1,2,2,2-hexamethyldisilane In chloroform for 2h; Reflux; | 98% |
| With phosphorus tribromide In chloroform at 0 - 20℃; for 1h; | 94% |
- 24856-58-4
1,1-dimethoxy-1-(4-bromophenyl)methane
- 589-15-1
1-bromomethyl-4-bromobenzene
| Conditions | Yield |
|---|---|
| With triethylsilane; Acetyl bromide; tin(II) bromide In dichloromethane for 7h; Ambient temperature; | 97% |
| Conditions | Yield |
|---|---|
| With hydrogen bromide; ferric(III) bromide In dichloromethane at 25℃; for 0.2h; | 96% |
| Conditions | Yield |
|---|---|
| With N-Bromosuccinimide In tetrachloromethane Heating; | 95.8% |
| With N-Bromosuccinimide; dibenzoyl peroxide In Diethyl carbonate for 0.333333h; Reflux; Microwave irradiation; | 95% |
| With bromine at 40℃; for 4h; Inert atmosphere; Irradiation; | 95% |
| Conditions | Yield |
|---|---|
| With tert.-butylhydroperoxide; copper(ll) bromide In acetic anhydride | A 3% B 95% |
| Conditions | Yield |
|---|---|
| With isopinocampheyl-boron dibromide dimethylsulfide complex In hexane at 20℃; for 3h; Reduction; bromination; | 87% |
| Multi-step reaction with 2 steps 1: sodium tetrahydroborate / methanol / 1 h / 0 - 20 °C 2: acetic acid; hydrogen bromide / 0.5 h / 0 °C View Scheme | |
| Multi-step reaction with 2 steps 1: sodium tetrahydroborate / methanol / 1 h / 0 - 20 °C 2: hydrogen bromide / acetic acid / 0.5 h / 0 °C View Scheme |
- 216443-67-3
4-bromo-1-[(ethoxymethoxy)methyl]benzene
- 589-15-1
1-bromomethyl-4-bromobenzene
| Conditions | Yield |
|---|---|
| With phosphotungstic acid; tetrabutylammomium bromide at 130 - 142℃; for 0.0416667h; Microwave irradiation; Ionic liquid; chemoselective reaction; | 87% |
| With tetrabutylammomium bromide; 1-(n-butyl)-3-methylimidazolium tetrachloroindate at 135 - 140℃; for 0.0833333h; Microwave irradiation; Neat (no solvent); chemoselective reaction; | 81% |
- 130534-91-7
1-bromo-4-[(methoxymethyloxy)methyl]benzene
- 589-15-1
1-bromomethyl-4-bromobenzene
| Conditions | Yield |
|---|---|
| With tetrabutylammomium bromide; 1-(n-butyl)-3-methylimidazolium tetrachloroindate at 135 - 140℃; for 0.0833333h; Microwave irradiation; Neat (no solvent); chemoselective reaction; | 80% |
| Conditions | Yield |
|---|---|
| With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) In tetrachloromethane at 80℃; for 4h; Wohl-Ziegler reaction; | 77% |
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Specification
1. Introduction of 4-Bromobenzyl bromide
4-Bromobenzyl bromide, with the CAS registry number 589-15-1, it is also named as 1-Bromo-4-(bromomethyl)benzene. The product's categories are Aromatic Halides (substituted); Methyl Halides; Phenyls & Phenyl-Het; Miscellaneous; Methyl Halides; Phenyls & Phenyl-Het;Benzyl. The IUPAC name of this chemical is 1-bromo-4-(bromomethyl)benzene. 4-Bromobenzyl bromide is white solid which is easily soluble in hot alcohol, ether, carbon disulfide, benzene and glacial acetic acid, soluble in water and alcohol.
2. Properties of 4-Bromobenzyl bromide
(1)ACD/LogP: 3.69; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.69; (4)ACD/LogD (pH 7.4): 3.69; (5)ACD/BCF (pH 5.5): 375.8; (6)ACD/BCF (pH 7.4): 375.8; (7)ACD/KOC (pH 5.5): 2425.28; (8)ACD/KOC (pH 7.4): 2425.28; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.605; (14)Molar Refractivity: 46.59 cm3; (15)Molar Volume: 135.1 cm3; (16)Polarizability: 18.47×10-24cm3; (17)Surface Tension: 43.3 dyne/cm; (18)Enthalpy of Vaporization: 47.58 kJ/mol; (19)Vapour Pressure: 0.0224 mmHg at 25°C.
3. Structure Descriptors of 4-Bromobenzyl bromide
(1)SMILES: BrCc1ccc(Br)cc1
(2)InChI: InChI=1/C7H6Br2/c8-5-6-1-3-7(9)4-2-6/h1-4H,5H2
(3)InChIKey: YLRBJYMANQKEAW-UHFFFAOYAE
4. Safety Information of 4-Bromobenzyl bromide
Hazard Symbols:
C
Risk Codes:
R34:Causes burns.
R42/43:May cause sensitization by inhalation and skin contact.
Safety Description:
S22:Do not breathe dust.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
S25:Avoid contact with eyes.
5. Preparation of 4-Bromobenzyl bromide
4-Bromobenzyl bromide can be prepared by 1-bromo-4-methyl-benzene. This reaction will need reagents silica gel, bromine and solvent CCl4 at temperature of 20 °C. The reaction time is 5 hours. The yield is about 65%.
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6. Use of 4-Bromobenzyl bromide
4-Bromobenzyl bromide is used as intermediate in organic synthesis. It also can be used to produce 4,4'-dibromo-bibenzyl. This reaction will need reagent zinc dust.
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7. Other details of 4-Bromobenzyl bromide
When you are using this chemical, please be cautious about it as the following:
4-Bromobenzyl bromide can cause burns and may cause sensitization by inhalation and skin contact. So people should not breathe dust and avoid contact with eyes. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)