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Home > Encyclopedia > 3-Bromo-4-fluorobenzeneacetonitrile

3-Bromo-4-fluorobenzeneacetonitrile

3-Bromo-4-fluorobenzeneacetonitrile structure

3-Bromo-4-fluorobenzeneacetonitrile 

structure
  • CAS No:

    501420-63-9

  • Formula:

    C8H5BrFN

  • Chemical Name:

    3-Bromo-4-fluorobenzeneacetonitrile

  • Synonyms:

    2-(3-bromo-4-fluorophenyl)acetonitrile;3-Bromo-4-fluorophenylacetonitrile;3-Bromo-4-fluorobenzyl cyanide;Benzeneacetonitrile, 3-bromo-4-fluoro-;(3-Bromo-4-fluorophenyl)acetonitrile;3-BROMO-4-FLUORO BENZYL CYANIDE;SCHEMBL333000;CTK7C9710;KS-00000PVZ;DTXSID10602630

3-Bromo-4-fluorobenzeneacetonitrile Basic Attributes

214.0344032

212.95900

DTXSID10602630

2926909090

Characteristics

23.8

2.4

Solid

1.573±0.06 g/cm3 (20 ºC 760 Torr)

287.3±25.0℃ (760 Torr)

127.6±23.2℃

Safety Information

6.1

|Warning|H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

3-Bromo-4-fluorobenzeneacetonitrile Use and Manufacturing

2-bromo-4-(bromomethyl)-1-fluorobenzene (20.000 g, 74.649 mmol), potassium cyanide (14.583 g, 223.947 mmol) and tetra-n-butylammonium bromide (2.406 g, 7.465 mmol) was dissolved in a mixed solution of dichloromethane(80 mL)/water (80 mL) at room temperature and stirred at the same temperature for 4 hours. The reaction mixture was poured into water and extracted with dichloromethane. The organic layer was washed with saturated sodium hydrogen carbonate aqueous solution, and water was removed with anhydrous magnesium sulfate, followed by filtration and concentration under reduced pressure. The concentrate was purified and purified by column chromatography (SiO2, 120 g cartridge; ethyl acetate / hexane = 0percent to 20percent) to give the title compound (14.200 g, 88.9percent) as a colorless liquid.A solution of 2-bromo-4-(bromomethyl)-1 -fluorobenzene (5.0 g, 18.7 mmol) in DMSO (80 ml_) was treated with sodium cyanide (1.16 g, 22.4 mmol) and

Computed Properties

Molecular Weight:214.03
XLogP3:2.4
Hydrogen Bond Acceptor Count:2
Rotatable Bond Count:1
Exact Mass:212.95894
Monoisotopic Mass:212.95894
Topological Polar Surface Area:23.8
Heavy Atom Count:11
Complexity:174
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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