141776-91-2

Basic information

• Product Name: 3,5-Difluorobenzyl bromide
• Synonyms: 1-(BROMOMETHYL)-3,5-DIFLUOROBENZENE;3,5-DIFLUOROBENZYL BROMIDE;ALPHA-BROMO-3,5-DIFLUOROTOLUENE;à-bromo-3,5-difluorotoluene;α-bromo-3,5-difluorotoluene;3,5-Difluorobenzyl bromide 98%;3,5-Difluorobenzylbromide98%;2-Benzyloxy-5-formylphenylboronic acid
• CAS NO: 141776-91-2
• Molecular Formula: C₇H₅BrF₂
• Molecular Weight: 207.02
• EINECS: -0
• Product Categories: Fluoro-contained benzyl bromide series;Aromatic Halides (substituted);Miscellaneous;Aryl;Organohalides;Catalysts-Ligands;Organoborons;Sulfonamide;Amide;Building Blocks;Fluorinated;Boronic ester;Alkoxy;Ester;Boronic acid;Aryl Fluorinated Building Blocks;C7;Chemical Synthesis;Fluorinated Building Blocks;Halogenated Hydrocarbons;Organic Building Blocks;Organic Fluorinated Building Blocks;Other Fluorinated Organic Building Blocks;Fluorine series
• Mol File: 141776-91-2.mol

Chemical Properties

• Boiling Point: 65 °C4.5 mm Hg(lit.)
• Flash Point: 179 °F
• Appearance: Colorless to light yellow liquid
• Density: 1.6 g/mL at 25 °C(lit.)
• Vapor Pressure: 2.49E-07mmHg at 25°C
• Refractive Index: n20/D 1.521(lit.)
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• Sensitive: Lachrymatory
• BRN: 7422062
• CAS DataBase Reference: 3,5-Difluorobenzyl bromide(CAS DataBase Reference)
• NIST Chemistry Reference: 3,5-Difluorobenzyl bromide(141776-91-2)
• EPA Substance Registry System: 3,5-Difluorobenzyl bromide(141776-91-2)

Safety Data

• Hazard Codes: C,Xi
• Statements: 34-36-43
• Safety Statements: 26-36/37/39-45-27-36/37
• RIDADR: UN 3265 8/PG 2
• WGK Germany: 3
• HazardClass: 8
• PackingGroup: III
• Hazardous Substances Data: 141776-91-2(Hazardous Substances Data)

Usage

Chemical Properties

Colorless to light yellow liqui

InChI:InChI=1/C15H3F29O5/c16-2(1-45,7(22,23)24)46-13(39,40)4(19,9(28,29)30)48-15(43,44)6(21,11(34,35)36)49-14(41,42)5(20,10(31,32)33)47-12(37,38)3(17,18)8(25,26)27/h45H,1H2

Upstream product

• 130365-87-6 2-[4-(trifluoromethyl)phenyl]ethyl bromide 
• 942282-39-5 3-(2-bromoethyl)benzonitrile 
• 79538-20-8 3,5-difluorobenzyl alcohol 

Downstream Products

• 188439-67-0 4-(3,5-Difluoro-benzyl)-4H-pyridine-1,3-dicarboxylic acid 3-methyl ester 1-phenyl ester 
• 266360-46-7 2-acetylamino-2-(3,5-difluoro-benzyl)-malonic acid diethyl ester 
• 451455-96-2 diethyl 3,5-difluorobenzylphosphonate 

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Thermodynamic Stabilities of Phenonium Ions Based on Bromide-Transfer Equilibria in the Gas Phase

The thermodynamic stabilities of the phenonium (ethylenebenzenium) ion and ring-substituted derivatives were determined based on the bromide-transfer equilibria in the gas phase. It has been shown that the phenonium ion is 2.4 kcal mol-1 more stable than the t-butyl cation, and that the substituent effect on its stability can be correlated with the Yukawa-Tsuno equation with a ρ value of -12.6 and an r+ of 0.62. An r+ value smaller than unity of the α-cumyl(1-methyl-1-phenylethyl) cation suggested that π-delocalization in the phenonium ion is essentially less effective than through a benzylic π-interaction. On the other hand, the ρ value of -12.6 is distinctly larger than that for the ordinary benzylic carbocation systems, but is comparable to that of the benzenium ion. In addition, it has been found that the r+ value of the phenonium ions in the gas phase is in complete agreement with that for the aryl-assisted process in the acetolysis of 2-arylethyl toluenesulfonates. This suggests that the degree of π-delocalization of the positive charge is the same in the transition state and the intermediate cation. It is concluded that an r+ value of 0.6, which is ranked at a unique position in the continuous spectrum of the resonance demand, is characteristic of the bridged structure of the phenonium ion intermediate and the transition state.