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3-Benzyloxybromobenzene

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3-Benzyloxybromobenzene Basic information
Product Name:3-Benzyloxybromobenzene
Synonyms:1-BENZYLOXY-3-BROMOBENZENE;1-Benzyloxy-3-broMobenzene,Benzyl 3-BroMophenyl Ether;BENZYL 3-BROMOPHENYL ETHER;3-Benzyloxybromobenzen;1-Bromo-3-benzyloxybenzene;3-BROMOPHENYL BENZYL ETHER;1-(Benzyloxy)-3-bromobenzen;oxy-3-bromobenzene
CAS:53087-13-1
MF:C13H11BrO
MW:263.13
EINECS:610-958-7
Product Categories:Phenetole;Anisoles, Alkyloxy Compounds & Phenylacetates;Bromine Compounds;Ethers;Organic Building Blocks;Oxygen Compounds;alkyl bromide
Mol File:53087-13-1.mol
3-Benzyloxybromobenzene Structure
3-Benzyloxybromobenzene Chemical Properties
Melting point 57-60 °C
Boiling point 333.5±17.0 °C(Predicted)
density 1.382±0.06 g/cm3(Predicted)
storage temp. Sealed in dry,Room Temperature
form Solid
color White
InChIInChI=1S/C13H11BrO/c14-12-7-4-8-13(9-12)15-10-11-5-2-1-3-6-11/h1-9H,10H2
InChIKeyHVWZMGZBJCJDOX-UHFFFAOYSA-N
SMILESC1(Br)=CC=CC(OCC2=CC=CC=C2)=C1
CAS DataBase Reference53087-13-1(CAS DataBase Reference)
Safety Information
Hazard Codes Xi,N
Risk Statements 36/37/38-50/53-43-41
Safety Statements 26-36/37/39-50/53-43-41-61-60
RIDADR UN 3077 9/PG 3
WGK Germany 3
HazardClass IRRITANT
HS Code 29093090
Storage Class11 - Combustible Solids
Hazard ClassificationsAcute Tox. 4 Oral
Aquatic Chronic 4
MSDS Information
3-Benzyloxybromobenzene Usage And Synthesis
Chemical PropertiesWhitetolightyellowcrystalpowde
Uses3-Benzyloxybromobenzene serves as a precursor for the synthesis of diethyl (3-(benzyloxy)phenyl)phosphonate[6].
Synthesis
3-Bromophenol

591-20-8

Benzyl chloride

100-44-7

3-BENZYLOXYBROMOBENZENE

53087-13-1

1. Anhydrous potassium carbonate (37.32 g, 270 mmol) and benzyl chloride (11.50 mL, 99 mmol) were added to a suspension of anhydrous ethanol (300 mL) containing m-bromophenol (15.57 g, 90 mmol) under nitrogen protection. The reaction mixture was heated to reflux for 4 hours. After completion of the reaction, the ethanol was removed by vacuum filtration and evaporation. The residue was extracted with ethyl acetate (EtOAc) and the combined organic layers were washed sequentially with water, 2 M NaOH solution, saturated brine and 2 M HCl solution, dried over anhydrous sodium sulfate (Na2SO4) and concentrated to give the yellow solid product 3-benzyloxybromobenzene (22.02 g, 93%). 2. To a 250 mL two-necked round-bottomed flask, protected by nitrogen, were added dry magnesium chips (2.18 g, 90 mmol) and trace iodine, equipped with two rubber septa and stirred. Anhydrous tetrahydrofuran (THF, 40 mL) solution of 3-benzyloxybromobenzene (15.79 g, 60 mmol) was slowly added through a syringe and kept at reflux. After addition, stirring was continued at reflux for 5 hours. After the reaction mixture was cooled to -30°C, anhydrous THF (60 mL) solution of trimethyl borate (9.36 g, 90 mmol) was slowly added. After addition, the mixture was stirred at room temperature overnight, followed by treatment with saturated ammonium chloride (NH4Cl) solution and continued stirring at room temperature for 1 hour. THF was removed by rotary evaporation, the aqueous layer was extracted with EtOAc, dried over anhydrous Na2SO4, filtered and concentrated to give a yellow crude product. The crude product was purified by recrystallization in water to give white solid target product (7.53 g, 55%).

References[1] Journal of Materials Chemistry,  2010,  vol. 20,  # 15,  p. 3069 - 3078
[2] Bioorganic and Medicinal Chemistry,  2015,  vol. 23,  # 5,  p. 1044 - 1054
[3] Journal of Medicinal and Pharmaceutical Chemistry,  1962,  vol. 5,  p. 752 - 762
[4] Patent: US5447656,  1995,  A
[5] Patent: EP838461,  1998,  A2
[6] Aitken, R. A., Inwood, R. A. (2023). Synthesis and Wittig Rearrangement of 3- and 4-Benzyloxyphenylphosphonamidates. Organics, 4(1), 59–69. https://doi.org/10.3390/org4010005
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