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Home > Encyclopedia > 3-FLUORO-4-METHOXYPHENYLACETONITRILE

3-FLUORO-4-METHOXYPHENYLACETONITRILE

3-FLUORO-4-METHOXYPHENYLACETONITRILE structure

3-FLUORO-4-METHOXYPHENYLACETONITRILE 

structure
  • CAS No:

    404-90-0

  • Formula:

    C9H8FNO

  • Chemical Name:

    3-FLUORO-4-METHOXYPHENYLACETONITRILE

  • Synonyms:

    4-(Cyanomethyl)-2-fluoroanisole;3-Fluoro-4-Methoxylacetonitrile;3-FLUORO-4-METHOXYBENZYLCYANIDE;3-FLUORO-4-METHOXYPHENYLACETONITRILE;3-Fluoro-4-Methoxylphenylacetonitrile;3-Fluoro-4-methoxyphenylacetonitrile98%;2-(3-fluoro-4-methoxyphenyl)acetonitrile;Benzeneacetonitrile,3-fluoro-4-Methoxy-;2-(3-fluoro-4-methoxy-phenyl)acetonitrile;2-(3-fluoro-4-methoxy-phenyl)ethanenitrile

  • Categories:

    Organic Chemistry  >  Coordination Complexes

3-FLUORO-4-METHOXYPHENYLACETONITRILE Basic Attributes

165.167

165.058990

DTXSID80193404

2926909090

Characteristics

33

1.3

1.1±0.1 g/cm3

46-48°C

270.6°C at 760 mmHg

117.5±23.2 °C

1.501

0.00676mmHg at 25°C

Safety Information

III

6.1

3439

R20/21/22

S26-S36/37/39

Xi: Irritant;

P261, P264, P270, P271, P280, P301+P310, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P311, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, P501

H301

3-FLUORO-4-METHOXYPHENYLACETONITRILE Use and Manufacturing

To a suspension of t-BuOK (25.3 g, 0.207 mol) in THF (150 mL) was added a solution of TosMIC (20.3 g, 0.104 mol) in THF (50 mL) at -78° C. The mixture was stirred for 15 minutes, treated with a solution of 3-fluoro-4-methoxy-benzaldehyde (8.00 g, 51.9 mmol) in THF (50 mL) dropwise, and continued to stir for 1.5 hours at -78° C. To the cooled reaction mixture was added methanol (50 mL). The mixture was heated at reflux for 30 minutes. Solvent of the reaction mixture was removed to give a crude product, which was dissolved in water (200 mL). The aqueous phase was extracted with EtOAc (100 mL.x.3). The combined organic layers were dried and evaporated under reduced pressure to give crude product, which was purified by column chromatography (petroleum ether/ethyl acetate 10:1) to afford 2-(3-fluoro-4-methoxyphenyl)acetonitrile (5.0 g, 58percent). To a suspension of t-BuOK (25.3 g, 0.207 mol) in THF (150 mL) was added a solution of TosMIC (20.3 g, 0.104 mol) in THF (50 mL) at -78° C. Example 15

Computed Properties

Molecular Weight:165.16
XLogP3:1.3
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:2
Exact Mass:165.058992041
Monoisotopic Mass:165.058992041
Topological Polar Surface Area:33
Heavy Atom Count:12
Complexity:186
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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