4-Fluorobenzoylacetonitrile supplier

Name
4-FLUOROBENZOYLACETONITRILE
EINECS 627-421-8
CAS No. 4640-67-9
Article Data43
CAS DataBase
Density 1.207 g/cm³
Solubility
Melting Point 84-88 °C
Formula C₉H₆FNO
Boiling Point 311.9 °C at 760 mmHg
Molecular Weight 163.151
Flash Point 142.4 °C
Transport Information
Appearance
Safety 26-36/37/39
Risk Codes 36/37/38-22
Molecular Structure
Hazard Symbols Xn, Xi
Synonyms Acetonitrile,(p-fluorobenzoyl)- (7CI,8CI);3-(4-Fluorophenyl)-3-oxopropanenitrile;3-(4-Fluorophenyl)-3-oxopropionitrile;3-Oxo-3-(4-fluorophenyl)propanenitrile;p-Fluorobenzoylacetonitrile;
PSA 40.86000
LogP 1.92208

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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
	89%

: 133550-56-8
α-(tert-butylcarboxy)-β-hydroxy-p-fluorocinnamonitrile

: 4640-67-9
3-(4-fluorophenyl)-3-oxopropionitrile

Conditions

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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

Conditions	Yield
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%

: 1116-98-9
cyanoacetic acid tert-butyl ester

: 82102-37-2
9-methyl-9H-fluorene-9-carbonyl chloride

: 460-00-4
1-Bromo-4-fluorobenzene

: 4640-67-9
3-(4-fluorophenyl)-3-oxopropionitrile

Conditions

Conditions	Yield
Stage #1: cyanoacetic acid tert-butyl ester; 9-methyl-9H-fluorene-9-carbonyl chloride; 1-Bromo-4-fluorobenzene With dichloro(1,5-cyclooctadiene)palladium(II); N-Methyldicyclohexylamine; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; magnesium chloride; tri tert-butylphosphoniumtetrafluoroborate In 1,4-dioxane at 100℃; for 18h; Glovebox; Inert atmosphere; Stage #2: With formic acid In 1,4-dioxane for 1h; Inert atmosphere;	74%

Yield

Stage #1: cyanoacetic acid tert-butyl ester; 9-methyl-9H-fluorene-9-carbonyl chloride; 1-Bromo-4-fluorobenzene With dichloro(1,5-cyclooctadiene)palladium(II); N-Methyldicyclohexylamine; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; magnesium chloride; tri tert-butylphosphoniumtetrafluoroborate In 1,4-dioxane at 100℃; for 18h; Glovebox; Inert atmosphere;
Stage #2: With formic acid In 1,4-dioxane for 1h; Inert atmosphere;

74%

...Expand

: 205984-77-6
3-chloro-3-(4-fluorophenyl)acrylonitrile

: 4640-67-9
3-(4-fluorophenyl)-3-oxopropionitrile

Conditions

Conditions	Yield
With sodium hydroxide In water; dimethyl sulfoxide at 25℃;	71%

: 7677-24-9
trimethylsilyl cyanide

: 58518-77-7
((1-(4-fluorophenyl)vinyl)oxy)trimethylsilane

: 4640-67-9
3-(4-fluorophenyl)-3-oxopropionitrile

Conditions

Conditions	Yield
With iodosylbenzene; boron trifluoride diethyl etherate In acetonitrile at -30℃; for 3h; Inert atmosphere;	68%

: 18293-53-3
2-trimethylsilylacetonitrile

: 352-34-1
4-fluoro-1-iodobenzene

: 201230-82-2
carbon monoxide

: 4640-67-9
3-(4-fluorophenyl)-3-oxopropionitrile

Conditions

Conditions	Yield
With zinc(II) fluoride; (2-methylallyl)palladium-chloride dimer; copper(ll) bromide In N,N-dimethyl-formamide at 80℃; under 7600.51 Torr; for 12h;	65%

...Expand

: 403-33-8
methyl 4-flurobenzoate

: 75-05-8
acetonitrile

A: 456-22-4
4-Fluorobenzoic acid

B: 4640-67-9
3-(4-fluorophenyl)-3-oxopropionitrile

Conditions

Conditions	Yield
With sodium hydride In tert-butyl methyl ether; water at 90℃;	A 17.5% B 64%

...Expand

: 18293-53-3
2-trimethylsilylacetonitrile

: 352-34-1
4-fluoro-1-iodobenzene

: 13939-06-5, 199620-15-0
molybdenum hexacarbonyl

: 4640-67-9
3-(4-fluorophenyl)-3-oxopropionitrile

Conditions

Conditions	Yield
With copper (II)-fluoride; bis-triphenylphosphine-palladium(II) chloride In acetonitrile at 80℃; for 16h;	61%

...Expand

: 143-33-9
sodium cyanide

: 456-04-2
2-Chloro-4'-fluoroacetophenone

: 4640-67-9
3-(4-fluorophenyl)-3-oxopropionitrile

Conditions

Conditions	Yield
	56%

: 451-46-7
4-fluorobenzoic acid ethyl ester

: 75-05-8
acetonitrile

: 4640-67-9
3-(4-fluorophenyl)-3-oxopropionitrile

Conditions

Conditions	Yield
Stage #1: acetonitrile With n-butyllithium In tetrahydrofuran; hexane at -78℃; for 1h; Stage #2: 4-fluorobenzoic acid ethyl ester In tetrahydrofuran; hexane at -78 - -60℃; for 3h;	47%
With sodium hydride In benzene for 14h; Heating;	31%
With potassium 2-methylbutan-2-olate In tetrahydrofuran; toluene at 20℃; for 0.333333h; Inert atmosphere;
With sodium hydride In tetrahydrofuran for 1h; Reflux;
With sodium hydride In toluene for 2h;

: 151-50-8
potassium cyanide

: 403-29-2
2-bromo-4'-fluoroacetophenone

: 4640-67-9
3-(4-fluorophenyl)-3-oxopropionitrile

Conditions

Conditions	Yield
Stage #1: potassium cyanide; 2-bromo-4'-fluoroacetophenone In ethanol; water at 20℃; for 2h; Stage #2: With hydrogenchloride In ethanol; water pH=5 - 6;	6%
In ethanol; water at 20℃; for 2h; Substitution;

: 55330-46-6
(E/Z)-3-amino-3-(4-fluorophenyl)acrylonitrile

: 4640-67-9
3-(4-fluorophenyl)-3-oxopropionitrile

Conditions

Conditions	Yield
With hydrogenchloride In chloroform
With hydrogenchloride In water at 20℃; for 3h;	91.9 g

: 143-33-9
sodium cyanide

: 2-chloro-1-(4-fluoro-phenyl)-3-phenyl-propane-1,3-dione

A: 4640-67-9
3-(4-fluorophenyl)-3-oxopropionitrile

B: 2-benzoyl-3-hydroxy-3-phenylacrylonitrile

C: (Z)-2-Benzoyl-3-(4-fluoro-phenyl)-3-hydroxy-acrylonitrile

D: (Z)-2-(4-Fluoro-benzoyl)-3-(4-fluoro-phenyl)-3-hydroxy-acrylonitrile

Conditions

Conditions	Yield
In dimethyl sulfoxide at 20℃; for 3h; Further byproducts given. Title compound not separated from byproducts;

...Expand

: 38448-95-2
1-(4'-fluorophenyl)-3-phenylpropane-1,3-dione

: 4640-67-9
3-(4-fluorophenyl)-3-oxopropionitrile

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 93 percent / NCS / CCl4 / 0.5 h / Heating 2: dimethylsulfoxide / 3 h / 20 °C View Scheme

: 462-06-6
fluorobenzene

benzothienyllithium: benzothienyllithium

: 4640-67-9
3-(4-fluorophenyl)-3-oxopropionitrile

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 73 percent / AlCl3 / CS2 2: 56 percent View Scheme

: 403-43-0
4-fluorobenzoyl chloride

: 4640-67-9
3-(4-fluorophenyl)-3-oxopropionitrile

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 1.) NaH / 1.) ether, 20 min, 2.) ether, RT, 3 h 2: 83 percent / TFA / CH2Cl2 / 3.5 h / Ambient temperature View Scheme

: 1194-02-1
4-fluorobenzonitrile

: 4640-67-9
3-(4-fluorophenyl)-3-oxopropionitrile

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: NaH, tBuOH / diethyl ether / Heating 2: aq. HCl / CHCl3 View Scheme

: 75-05-8
acetonitrile

p-fluoro-benzoic acid ester: p-fluoro-benzoic acid ester

: 4640-67-9
3-(4-fluorophenyl)-3-oxopropionitrile

Conditions

Conditions	Yield
With potassium 2-methylbutan-2-olate In tetrahydrofuran; toluene at 20℃;

: 459-56-3
4-fluorobenzylic alcohol

: 75-05-8
acetonitrile

: 4640-67-9
3-(4-fluorophenyl)-3-oxopropionitrile

Conditions

Conditions	Yield
With oxygen; potassium hydroxide; copper dichloride In N,N-dimethyl acetamide at 20℃; for 12h; Green chemistry;

: 403-42-9
1-(4-fluorophenyl)ethanone

: 4640-67-9
3-(4-fluorophenyl)-3-oxopropionitrile

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: sodium iodide; triethylamine / acetonitrile / 40 °C / Inert atmosphere 2: boron trifluoride diethyl etherate; iodosylbenzene / acetonitrile / 3 h / -30 °C / Inert atmosphere View Scheme
Multi-step reaction with 2 steps 1: copper(ll) bromide / ethyl acetate / Reflux 2: ethanol; water / 16 h / Cooling with ice View Scheme

: C11H8FNO3

: 4640-67-9
3-(4-fluorophenyl)-3-oxopropionitrile

Conditions

Conditions	Yield
With water; lithium iodide In 1-methyl-pyrrolidin-2-one at 130℃; for 6h; Krapcho Dealkoxycarbonylation;

: 502-49-8
cycloactanone

: 4640-67-9
3-(4-fluorophenyl)-3-oxopropionitrile

: 132812-72-7
4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydrocyclooctane[b]pyridine-(1H)-ketone

Conditions

Conditions	Yield
With 1-ethyl-3-methylimidazolium tetrafluoroborate at 120℃; for 1h;	99.8%
With methanesulfonic acid; phosphorus pentoxide at 50℃; for 15h;	95%
With PPA Heating;	64%
With phosphoric acid; toluene-4-sulfonic acid In toluene Reflux; Dean-Stark; Large scale;	54%

: 4640-67-9
3-(4-fluorophenyl)-3-oxopropionitrile

: 120-92-3
cyclopentanone

: 304018-03-9
(2-amino-5,6-dihydro-4H-cyclopenta[b]thiophen-3-yl)-(4-fluoro-phenyl)-methanone

Conditions

Conditions	Yield
With morpholine; sulfur In ethanol at 60℃; for 2h;	98%
With sulfur In ethanol at 50℃; for 4h;	74%
With morpholine; sulfur In ethanol at 70℃; for 1h; Cyclization;	45%

: 4640-67-9
3-(4-fluorophenyl)-3-oxopropionitrile

: 3108-32-5, 86571-25-7
(E)-1,1,1-trifluoro-4-phenyl-3-buten-2-one

: 1204589-64-9
2-(4-fluorophenyl)-6-hydroxy-4-phenyl-6-(trifluoromethyl)-5,6-dihydro-4H-pyran-3-carbonitrile

Conditions

Conditions	Yield
Stage #1: 3-(4-fluorophenyl)-3-oxopropionitrile With (S)-1-(1-(4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazin-1-yl)-3-phenylpropan-2-yl)-3-(3,5-bis(trifluoromethyl)phenyl)thiourea In chloroform at -10℃; Michael addition; Stage #2: (E)-1,1,1-trifluoro-4-phenyl-3-buten-2-one In chloroform at -10℃; Michael addition; optical yield given as %ee; enantioselective reaction;	98%

: 4640-67-9
3-(4-fluorophenyl)-3-oxopropionitrile

: 1152711-48-2
5-amino-1-phenyl-3-(pyridin-3-yl)-1H-pyrazole

: 123-11-5
4-methoxy-benzaldehyde

: 1357585-60-4
6-(4-fluorophenyl)-4-(4-methoxyphenyl)-1-phenyl-3-(pyridin-3-yl)-1H-pyrazolo[3,4-b]pyridine-5-carbonitrile

Conditions

Conditions	Yield
With acetic acid; triethylamine at 150℃; for 0.25h; Microwave irradiation;	98%

...Expand

: 4640-67-9
3-(4-fluorophenyl)-3-oxopropionitrile

: 100-10-7
4-dimethylamino-benzaldehyde

: 1370042-90-2
(E)-3-(4-(dimethylamino)phenyl)-2-(4-fluorobenzoyl)acrylonitrile

Conditions

Conditions	Yield
With piperidine In (+/-)-2-pentanol at 120℃; for 0.25h; Knoevenagel condensation; Microwave irradiation;	98%

: 4640-67-9
3-(4-fluorophenyl)-3-oxopropionitrile

: 136568-65-5
(RS)-3-(4-fluorophenyl)-3-hydroxypropionitrile

Conditions

Conditions	Yield
With formic acid; C18H24ClIrN3 In water at 80℃; for 3h; Schlenk technique; Inert atmosphere; chemoselective reaction;	97%
With formic acid; 4-methoxy-N-(1-(naphthalen-2-yl)ethylidene)aniline; sodium formate In water at 80℃; for 18h; pH=4.5; Inert atmosphere; chemoselective reaction;	91%
With sodium tetrahydroborate In ethanol at 0 - 20℃;	82%

: 4640-67-9
3-(4-fluorophenyl)-3-oxopropionitrile

: 3-(4-fluorophenyl)-3-oxopropanamide

Conditions

Conditions	Yield
With dihydrogen peroxide; tetra(n-butyl)ammonium hydrogensulfate; sodium hydroxide In dichloromethane at 20℃; Reagent/catalyst; Cooling with ice;	97%
With sulfuric acid In water at 20℃;
With methanesulfonic acid In water at 65 - 70℃; for 3h;

: 4640-67-9
3-(4-fluorophenyl)-3-oxopropionitrile

: C15H16O4

: C22H18FNO3

Conditions

Conditions	Yield
Stage #1: 3-(4-fluorophenyl)-3-oxopropionitrile With C33H28F5N3O2; potassium carbonate In toluene at 0℃; for 0.0833333h; Stage #2: C15H16O4 In toluene at 0℃; for 48h; enantioselective reaction;	97%

: 4640-67-9
3-(4-fluorophenyl)-3-oxopropionitrile

: C15H16O4

: C22H18FNO3

Conditions

Conditions	Yield
With C33H28F5N3O2; potassium carbonate In toluene at 0℃; for 48h; enantioselective reaction;	97%

: 4640-67-9
3-(4-fluorophenyl)-3-oxopropionitrile

: 72411-52-0, 1242422-48-5
3-(4-fluorophenyl)-1H-pyrazol-5-amine

Conditions

Conditions	Yield
With hydrazine hydrate In methanol at 150℃; for 0.0833333h; Microwave irradiation;	96%
With hydrazine hydrate In ethanol at 80℃; for 4h;	33%
With hydrazine In ethanol for 12h; Reflux;

: 4640-67-9
3-(4-fluorophenyl)-3-oxopropionitrile

: 107969-78-8
methyl benzylidenepyruvate

: 1435943-40-0
methyl 5-cyano-6-(4-fluorophenyl)-2-hydroxy-4-phenyl-3,4-dihydro-2H-pyran-2-carboxylate

Conditions

Conditions	Yield
With C36H50N4O4; 4-(1,1-dimethylethyl)benzoic acid In tert-butyl methyl ether at -30℃; for 72h; Michael Addition; Molecular sieve; Inert atmosphere;	96%

: 4640-67-9
3-(4-fluorophenyl)-3-oxopropionitrile

: 137-07-5
2-amino-benzenethiol

: 1629-26-1
2-(4-fluorophenyl)-benzothiazole

Conditions

Conditions	Yield
at 200℃; for 0.166667h; Irradiation; microwave;	95%

: 4640-67-9
3-(4-fluorophenyl)-3-oxopropionitrile

: (R)-3-(4'-fluorophenyl)-3-hydroxypropanenitrile

Conditions

Conditions	Yield
With formic acid; {Cp*Ir[(R,R)-C6F5SO2DPEN](H2O)}(SO4) In water at 20℃; for 24h; pH=3.5; optical yield given as %ee; enantioselective reaction;	95%
With D-glucose; D-glucose dehydrogenase; NADPH; Candida magnoliae carbonyl reductase In phosphate buffer; dimethyl sulfoxide at 20℃; for 24h; pH=7.0;	90%
With formic acid In water at 25℃; for 12h; pH=3.5; enantioselective reaction;	n/a

: 4640-67-9
3-(4-fluorophenyl)-3-oxopropionitrile

: 106-49-0
p-toluidine

: 1159001-65-6
3-(4-fluorophenyl)-3-(p-tolylamino)acrylonitrile

Conditions

Conditions	Yield
With acetic acid at 80℃; for 6h; optical yield given as %de;	95%

: 4640-67-9
3-(4-fluorophenyl)-3-oxopropionitrile

: 107969-78-8
methyl benzylidenepyruvate

: 1217974-60-1
(2S,4R)-methyl-5-cyano-6-(4-fluorophenyl)-2-hydroxy-4-phenyl-3,4-dihydro-2H-pyran-2-carboxylate

Conditions

Conditions	Yield
With (S)-1-(1-(4-(benzyloxy)phenyl)-3-(dimethylamino)propan-2-yl)-3-(3,5-bis(trifluoromethyl)phenyl)thiourea In diethyl ether at 20℃; for 12h; Michael addition; optical yield given as %ee; enantioselective reaction;	95%

: 4640-67-9
3-(4-fluorophenyl)-3-oxopropionitrile

: cis-(±)-4-[(methoxycarbonyl)oxy]cyclohex-2-en-1-yl methyl carbonate

: (3aS,7aS)-2-(4-fluorophenyl)-3a,4,5,7a-tetrahydrobenzofuran-3-carbonitrile

Conditions

Conditions	Yield
With bis(η3-allyl-μ-chloropalladium(II)); C48H50N2O2P2Ru In 1,4-dioxane at 20℃; for 24h; Schlenk technique; Inert atmosphere; stereoselective reaction;	95%

: 23474-98-8
2-amino-5-chlorobenzenethiol

: 4640-67-9
3-(4-fluorophenyl)-3-oxopropionitrile

: 6-chloro-2-(4-fluorophenyl)benzo[d]thiazole

Conditions

Conditions	Yield
at 200℃; for 0.166667h; Irradiation; microwave;	94%

: 4640-67-9
3-(4-fluorophenyl)-3-oxopropionitrile

: 17630-76-1
5-chloroindole 2,3-dione

: 109-77-3
malononitrile

: 2'-amino-5-chloro-6'-(4-fluorophenyl)-2-oxospiro[indoline-3,4'-pyran]-3',5'-dicarbonitrile

Conditions

Conditions	Yield
In ethanol; water at 20℃; Irradiation; Green chemistry;	94%

...Expand

: 4640-67-9
3-(4-fluorophenyl)-3-oxopropionitrile

: 60-23-1
Cysteamine

: 96159-82-9
2-(4-fluorophenyl)-4,5-dihydrothiazole

Conditions

Conditions	Yield
at 210℃; under 7757.43 Torr; for 0.166667h; microwave irradiation;	93%

: 20718-17-6
2-(dimethyl(oxo)-λ6-sulfaneylidene)-1-phenylethan-1-one

: 4640-67-9
3-(4-fluorophenyl)-3-oxopropionitrile

: (±)-5-fluoro-2-hydroxy-2,8-diphenyl-2,3-dihydrobenzo[de]chromene-9-carbonitrile

Conditions

Conditions	Yield
With Cp*Rh(OAc)2·H2O; water In 1,2-dichloro-ethane at 80℃; for 12h; Schlenk technique; Inert atmosphere;	93%

: 611-09-6
5-nitroisatin

: 4640-67-9
3-(4-fluorophenyl)-3-oxopropionitrile

: 109-77-3
malononitrile

: 2'-amino-6'-(4-fluorophenyl)-5-nitro-2-oxospiro[indoline-3,4'-pyran]-3',5'-dicarbonitrile

Conditions

Conditions	Yield
In ethanol; water at 20℃; Irradiation; Green chemistry;	93%

...Expand

: 4640-67-9
3-(4-fluorophenyl)-3-oxopropionitrile

: 1-p-toluenesulfonyl-4-ethynyl-1,4-dihydro-2H-benzo[d][1,3]-azahexan-2-one

: N-(2-(4-cyano-5-(4-fluorophenyl)-2-methylfuran-3-yl)phenyl)-4-methylbenzenesulfonamide

Conditions

Conditions	Yield
With copper acetylacetonate; o-phenylenebis(diphenylphosphine); N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 24h; Inert atmosphere;	93%

: 64-17-5
ethanol

: 4640-67-9
3-(4-fluorophenyl)-3-oxopropionitrile

: 81471-35-4
3-(4-Fluorphenyl)-3-oxo-propionimidsaeure-ethylester-hydrochlorid

Conditions

Conditions	Yield
With hydrogenchloride In diethyl ether; chloroform; benzene Ambient temperature;	92%

: 67-56-1
methanol

: 4640-67-9
3-(4-fluorophenyl)-3-oxopropionitrile

: 156276-23-2
methyl (p-fluorobenzoyl)formate

Conditions

Conditions	Yield
With oxygen In tetrahydrofuran at 20℃; for 24h; Irradiation;	92%

: 4640-67-9
3-(4-fluorophenyl)-3-oxopropionitrile

: 100-52-7
benzaldehyde

: 109-77-3
malononitrile

: 2-amino-6-(4-fluorophenyl)-4-phenyl-4H-pyran-3,5-dicarbonitrile

Conditions

Conditions	Yield
In ethanol; water at 20℃; Irradiation; Green chemistry;	92%

...Expand

: 4640-67-9
3-(4-fluorophenyl)-3-oxopropionitrile

: 91-56-5
indole-2,3-dione

: 109-77-3
malononitrile

: 2'-amino-6'-(4-fluorophenyl)-2-oxospiro[indoline-3,4'-pyran]-3',5'-dicarbonitrile

Conditions

Conditions	Yield
In ethanol; water at 20℃; Irradiation; Green chemistry;	92%

...Expand

: 443-69-6
5-fluoro-1H-indole-2,3-dione

: 4640-67-9
3-(4-fluorophenyl)-3-oxopropionitrile

: 109-77-3
malononitrile

: 2'-amino-5-fluoro-6'-(4-fluorophenyl)-2-oxospiro[indoline-3,4'-pyran]-3',5'-dicarbonitrile

Conditions

Conditions	Yield
In ethanol; water at 20℃; Irradiation; Green chemistry;	92%

...Expand

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

Product Name

4-FLUOROBENZOYLACETONITRILE

Synthetic route

4-Fluorobenzoylacetonitrile Specification

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