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4-Fluorobenzoylacetonitrile
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  • Name 4-Fluorobenzoylacetonitrile
  • EINECS627-421-8
  • CAS No. 4640-67-9
  • Density1.207 g/cm3
  • PSA40.86000
  • LogP1.92208
  • SolubilityN/A
  • Melting Point84-88 °C
  • FormulaC9H6FNO
  • Boiling Point311.9 °C at 760 mmHg
  • Molecular Weight163.151
  • Flash Point142.4 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety26-36/37/39
  • Risk Codes36/37/38-22
  • Molecular Structure
    Molecular Structure of 4640-67-9 (4-FLUOROBENZOYLACETONITRILE)
  • Hazard SymbolsHarmfulXn, IrritantXi
  • SynonymsHarmfulXn, IrritantXi
  • Article Data43

4-Fluorobenzoylacetonitrile Synthetic route

247179-37-9

1-(4-fluorophenyl)-2-methoxyethan-1-one

75-05-8

acetonitrile

4640-67-9

3-(4-fluorophenyl)-3-oxopropionitrile

Conditions
ConditionsYield
Stage #1: 1-(4-fluorophenyl)-2-methoxyethan-1-one With sodium hydride In toluene at 90℃; for 2h;
Stage #2: acetonitrile In toluene for 6.5h;		93.14%
116332-54-8

4-fluoro-N-methoxy-N-methylbenzamide

75-05-8

acetonitrile

4640-67-9

3-(4-fluorophenyl)-3-oxopropionitrile

Conditions
ConditionsYield
Stage #1: acetonitrile With methyllithium; lithium bromide In tetrahydrofuran; diethyl ether at -78℃; for 0.5h; Inert atmosphere;
Stage #2: 4-fluoro-N-methoxy-N-methylbenzamide In tetrahydrofuran; diethyl ether at -78℃; for 1.5h; Inert atmosphere;		93%
462-06-6

fluorobenzene

109-77-3

malononitrile

4640-67-9

3-(4-fluorophenyl)-3-oxopropionitrile

Conditions
ConditionsYield
With trifluorormethanesulfonic acid In chloroform at 20 - 80℃; for 12.5h;92.39%
143-33-9

sodium cyanide

403-29-2

2-bromo-4'-fluoroacetophenone

4640-67-9

3-(4-fluorophenyl)-3-oxopropionitrile

Conditions
ConditionsYield
89%
133550-56-8

α-(tert-butylcarboxy)-β-hydroxy-p-fluorocinnamonitrile

4640-67-9

3-(4-fluorophenyl)-3-oxopropionitrile

Conditions
ConditionsYield
With trifluoroacetic acid In dichloromethane for 3.5h; Ambient temperature;83%
403-33-8

methyl 4-flurobenzoate

75-05-8

acetonitrile

4640-67-9

3-(4-fluorophenyl)-3-oxopropionitrile

Conditions
ConditionsYield
With sodium hexamethyldisilazane In tetrahydrofuran; toluene at -5 - 0℃; Reagent/catalyst; Solvent; Temperature; Large scale;83%
With sodium hydride In toluene Reflux;78%
With sodium hydride In tetrahydrofuran for 5h; Reflux; Inert atmosphere;
403-43-0

4-fluorobenzoyl chloride

372-09-8

cyanoacetic acid

4640-67-9

3-(4-fluorophenyl)-3-oxopropionitrile

Conditions
ConditionsYield
Stage #1: cyanoacetic acid With [2,2]bipyridinyl; n-butyllithium; magnesium sulfate In tetrahydrofuran; hexane at -78℃; for 0.5h; Inert atmosphere;
Stage #2: 4-fluorobenzoyl chloride In tetrahydrofuran; methanol; hexane at -78 - 20℃; Inert atmosphere;
Stage #3: With hydrogenchloride In tetrahydrofuran; methanol; hexane; water		80%
773837-37-9

sodium cyanide

403-29-2

2-bromo-4'-fluoroacetophenone

4640-67-9

3-(4-fluorophenyl)-3-oxopropionitrile

Conditions
ConditionsYield
With tetrabutylammomium bromide In water; toluene at 20℃; chemoselective reaction;80%
In ethanol; water for 16h; Cooling with ice;
13138-21-1

diazoacetonitrile

459-57-4

4-fluorobenzaldehyde

4640-67-9

3-(4-fluorophenyl)-3-oxopropionitrile

Conditions
ConditionsYield
With boron trifluoride diethyl etherate In dichloromethane at 20℃;77%
1765-93-1

4-fluoroboronic acid

109-77-3

malononitrile

4640-67-9

3-(4-fluorophenyl)-3-oxopropionitrile

Conditions
ConditionsYield
With 4,4'-dimethyl-2,2'-bipyridines; palladium(II) acetylacetonate; toluene-4-sulfonic acid In water; toluene at 80℃; for 24h; Schlenk technique;76%
With 4,4'-dimethyl-2,2'-bipyridines; water; palladium(II) acetylacetonate; benzenesulfonic acid In toluene at 80℃; for 28h;76%

4-Fluorobenzoylacetonitrile Specification

The Benzenepropanenitrile,4-fluoro-beta-oxo-, with the CAS registry number 4640-67-9, is also known as 4-Fluorophenacyl cyanide. It belongs to the product category of Halide. This chemical's molecular formula is C9H6FNO and molecular weight is 163.15. Its IUPAC name is called 3-(4-fluorophenyl)-3-oxopropanenitrile.

Physical properties of Benzenepropanenitrile,4-fluoro-beta-oxo-: (1)ACD/LogP: 1.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.02; (4)ACD/LogD (pH 7.4): 0.84; (5)ACD/BCF (pH 5.5): 3.52; (6)ACD/BCF (pH 7.4): 2.31; (7)ACD/KOC (pH 5.5): 85.44; (8)ACD/KOC (pH 7.4): 56.15; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.516; (13)Molar Refractivity: 40.82 cm3; (14)Molar Volume: 135 cm3; (15)Surface Tension: 43.9 dyne/cm; (16)Density: 1.207 g/cm3; (17)Flash Point: 142.4 °C; (18)Enthalpy of Vaporization: 55.29 kJ/mol; (19)Boiling Point: 311.9 °C at 760 mmHg; (20)Vapour Pressure: 0.000547 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health and may cause inflammation to the skin or other mucous membranes. It is harmful if swallowed. In addition, it is irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC(=CC=C1C(=O)CC#N)F
(2)InChI: InChI=1S/C9H6FNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5H2
(3)InChIKey: LOJBBLDAJBJVBZ-UHFFFAOYSA-N

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