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4-Bromobenzyl bromide
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  • Name 4-Bromobenzyl bromide
  • EINECS209-636-5
  • CAS No. 589-15-1
  • Density1.849 g/cm3
  • PSA0.00000
  • LogP3.34400
  • Solubilityeasily soluble in hot alcohol, ether, carbon disulfide, benzene and glacial acetic acid, soluble in water and alcohol
  • Melting Point62-64 °C(lit.)
  • FormulaC7H6Br2
  • Boiling Point258.2 °C at 760 mmHg
  • Molecular Weight249.933
  • Flash Point122.2 °C
  • Transport InformationUN 1224 3/PG 3
  • Appearancewhite solid
  • Safety22-26-36/37/39-45-25
  • Risk Codes34-42/43
  • Molecular Structure
    Molecular Structure of 589-15-1 (4-Bromobenzyl bromide)
  • Hazard SymbolsCorrosiveC
  • SynonymsCorrosiveC
  • Article Data121

4-Bromobenzyl bromide Synthetic route

3446-90-0

4-(methylthio)benzyl alcohol

589-15-1

1-bromomethyl-4-bromobenzene

Conditions
ConditionsYield
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%
873-75-6

4-bromobenzenemethanol

589-15-1

1-bromomethyl-4-bromobenzene

Conditions
ConditionsYield
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
ConditionsYield
With triethylsilane; Acetyl bromide; tin(II) bromide In dichloromethane for 7h; Ambient temperature;97%
104-83-6

1-Chloro-4-(chloromethyl)benzene

589-15-1

1-bromomethyl-4-bromobenzene

Conditions
ConditionsYield
With hydrogen bromide; ferric(III) bromide In dichloromethane at 25℃; for 0.2h;96%
106-38-7

para-bromotoluene

589-15-1

1-bromomethyl-4-bromobenzene

Conditions
ConditionsYield
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%
106-38-7

para-bromotoluene

A

586-76-5

4-Bromobenzoic acid

B

589-15-1

1-bromomethyl-4-bromobenzene

Conditions
ConditionsYield
With tert.-butylhydroperoxide; copper(ll) bromide In acetic anhydrideA 3%
B 95%
1122-91-4

4-bromo-benzaldehyde

589-15-1

1-bromomethyl-4-bromobenzene

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
With tetrabutylammomium bromide; 1-(n-butyl)-3-methylimidazolium tetrachloroindate at 135 - 140℃; for 0.0833333h; Microwave irradiation; Neat (no solvent); chemoselective reaction;80%
100-41-4

ethylbenzene

589-15-1

1-bromomethyl-4-bromobenzene

Conditions
ConditionsYield
With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile) In tetrachloromethane at 80℃; for 4h; Wohl-Ziegler reaction;77%

4-Bromobenzyl bromide 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:CorrosiveC
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%.

Benzene,1-bromo-4-(bromomethyl)- can be prepared by 1-bromo-4-methyl-benzene

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.

Benzene,1-bromo-4-(bromomethyl)- can be used to produce 4,4'-dibromo-bibenzyl

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.)

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