3-Fluorophenylacetonitrile supplier

Name
3-Fluorophenylacetonitrile
EINECS 207-918-2
CAS No. 501-00-8
Article Data17
CAS DataBase
Density 1.127 g/cm³
Solubility
Melting Point 21 °C
Formula C₈H₆FN
Boiling Point 226.8 °C at 760 mmHg
Molecular Weight 135.141
Flash Point 83.1 °C
Transport Information UN 3276
Appearance clear light yellow to slightly brown liquid
Safety 26-37/39-24/25-36
Risk Codes 20/21/22-36/37/38
Molecular Structure
Hazard Symbols Xn, Xi, T
Synonyms Acetonitrile,(m-fluorophenyl)- (7CI,8CI);(3-Fluorophenyl)acetonitrile;(m-Fluorophenyl)acetonitrile;2-(3-Fluorophenyl)acetonitrile;3-Fluorobenzylcyanide;NSC 88318;m-Fluorobenzyl cyanide;m-Fluorobenzyl nitrile;
PSA 23.79000
LogP 1.89178

Synthetic route

: 333-20-0
potassium thioacyanate

: 343229-18-5
4-methyl-N'-(3-fluorobenzylidene)benzenesulfonohydrazide

: 501-00-8
3-fluorophenylacetonitrile

Conditions

Conditions	Yield
With copper(l) iodide; oxygen; 1,8-diazabicyclo[5.4.0]undec-7-ene; toluene-4-sulfonic acid hydrazide In 1-methyl-pyrrolidin-2-one; acetonitrile at 80℃; under 760.051 Torr; for 7h; Molecular sieve; Green chemistry;	65%

: 773837-37-9
sodium cyanide

: 456-41-7
1-(Bromomethyl)-3-fluorobenzene

: 501-00-8
3-fluorophenylacetonitrile

Conditions

Conditions	Yield
In dimethyl sulfoxide at 30℃;	50%
In dimethyl sulfoxide at 30℃;	50%

: 462-06-6
fluorobenzene

: 107-14-2
chloroacetonitrile

A: 110-61-2
butanedinitrile

B: 501-00-8
3-fluorophenylacetonitrile

C: 326-62-5
2-fluorophenyl acetonitrile

D: 459-22-3
4-fluorophenylacetonitrile

Conditions

Conditions	Yield
In acetonitrile Product distribution; Mechanism; Irradiation; different concentration ratios;	A 0.5% B n/a C n/a D n/a
In acetonitrile for 22h; Kinetics; Product distribution; Mechanism; Irradiation;

...Expand

: 143-33-9
sodium cyanide

: 456-41-7
1-(Bromomethyl)-3-fluorobenzene

: 501-00-8
3-fluorophenylacetonitrile

: 143-33-9
sodium cyanide

: 456-42-8
m-fluorobenzyl chloride

: 501-00-8
3-fluorophenylacetonitrile

: 140-29-4
phenylacetonitrile

A: 501-00-8
3-fluorophenylacetonitrile

B: 326-62-5
2-fluorophenyl acetonitrile

C: 459-22-3
4-fluorophenylacetonitrile

D: 10036-43-8
α-(Fluorophenyl)acetonitrile

Conditions

Conditions	Yield
With triethylamine tris(hydrogen fluoride) In sulfolane at 50℃; electrolysis; Further byproducts given. Yields of byproduct given;	A n/a B n/a C n/a D 48 % Chromat.

...Expand

: 151-50-8
potassium cyanide

: 456-41-7
1-(Bromomethyl)-3-fluorobenzene

: 501-00-8
3-fluorophenylacetonitrile

Conditions

Conditions	Yield
In ethanol

ethanolic solution of 3-fluoro-benzyl bromide: ethanolic solution of 3-fluoro-benzyl bromide

aqueous sodium cyanide solution: aqueous sodium cyanide solution

: 501-00-8
3-fluorophenylacetonitrile

: 352-70-5
m-Fluorotoluene

: 501-00-8
3-fluorophenylacetonitrile

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: benzene; bromine / Irradiation.UV-Licht View Scheme
Multi-step reaction with 2 steps 1: Cl2 / Irradiation View Scheme
Multi-step reaction with 2 steps 1: (bromination) 2: aq. ethanol View Scheme
Multi-step reaction with 2 steps 1: SO2Cl2 / Heating 2: ethanol / Heating View Scheme
Multi-step reaction with 2 steps 1: NBS View Scheme

: 773837-37-9
sodium cyanide

: 1000370-26-2
3-fluorobenzyl methanesulfonate

: 501-00-8
3-fluorophenylacetonitrile

Conditions

Conditions	Yield
In N,N-dimethyl-formamide at 20℃; for 0.5h;

: 107-31-3
Methyl formate

: 501-00-8
3-fluorophenylacetonitrile

: 154858-22-7
2-(3-fluorophenyl)-3-hydroxyacrylonitrile

Conditions

Conditions	Yield
With sodium hydride In tetrahydrofuran at 0 - 20℃; Inert atmosphere;	100%
With sodium hydride In tetrahydrofuran at 0 - 20℃; Inert atmosphere;

: 501-00-8
3-fluorophenylacetonitrile

: 5-[(3-fluorophenyl)methyl]-1H-1,2,3,4-tetrazole

Conditions

Conditions	Yield
With sodium azide; triethylamine hydrochloride In toluene at 110℃; for 16h; Inert atmosphere;	99%

: 7521-41-7
2-Aminonicotinaldehyde

: 501-00-8
3-fluorophenylacetonitrile

: 1082419-13-3
2-amino-3-(3-fluorophenyl)-1,8-naphthyridine

Conditions

Conditions	Yield
With potassium hydroxide In water for 0.0416667h; Microwave irradiation;	98%

: 64-17-5
ethanol

: 501-00-8
3-fluorophenylacetonitrile

: ethyl 2-(3-fluorophenyl)acetimidate hydrochloride

Conditions

Conditions	Yield
With hydrogenchloride at 0℃; for 48h;	94%
With acetyl chloride at 0℃; Inert atmosphere;	87%
With hydrogenchloride at 0 - 5℃;
With hydrogenchloride In toluene at 0 - 20℃; for 1h;	6.12 g

: 501-00-8
3-fluorophenylacetonitrile

: 74-88-4
methyl iodide

: 93748-10-8
2-(3-fluoro-phenyl)-2-methyl-propionitrile

Conditions

Conditions	Yield
Stage #1: 3-fluorophenylacetonitrile With lithium hexamethyldisilazane In tetrahydrofuran at -70 - -50℃; for 1h; Inert atmosphere; Stage #2: methyl iodide In tetrahydrofuran at -50 - 20℃;	93%
With sodium hydride In N,N-dimethyl-formamide at 0 - 20℃; for 17.5h;
With sodium hexamethyldisilazane In tetrahydrofuran at 0℃; for 0.75h;

: 501-00-8
3-fluorophenylacetonitrile

: 693-13-0
diisopropyl-carbodiimide

: C15H20FN3

Conditions

Conditions	Yield
With lithium hexamethyldisilazane In tetrahydrofuran at 60℃; under 760.051 Torr; for 6h; Inert atmosphere; Sealed tube;	92%

: 501-00-8
3-fluorophenylacetonitrile

: 384-64-5
3,3,3-trifluoro-2-phenylpropene

: C26H18F5N

Conditions

Conditions	Yield
With lithium tert-butoxide In dimethyl sulfoxide at 80℃; for 12h; Inert atmosphere;	92%

: 501-00-8
3-fluorophenylacetonitrile

: 79-22-1
methyl chloroformate

: methyl 2-cyano-2-(3-fluorophenyl)acetate

Conditions

Conditions	Yield
Stage #1: 3-fluorophenylacetonitrile With n-butyllithium; diisopropylamine In tetrahydrofuran; hexane at 20℃; for 0.166667h; Stage #2: methyl chloroformate In tetrahydrofuran; hexane at -78℃; for 4.5h;	91%

: 501-00-8
3-fluorophenylacetonitrile

: 622-37-7
Phenyl azide

: C14H11FN4

Conditions

Conditions	Yield
With caesium carbonate In water; dimethyl sulfoxide at 25℃; regioselective reaction;	90%

: 501-00-8
3-fluorophenylacetonitrile

: 100-51-6
benzyl alcohol

: 2-(3-fluorophenyl)-3-phenylpropanamide

Conditions

Conditions	Yield
With chloro(1,5-cyclooctadiene)rhodium(I) dimer; triphenylphosphine; potassium hydroxide In tert-Amyl alcohol at 130℃; for 2h; Microwave irradiation;	89%
With chloro(1,5-cyclooctadiene)rhodium(I) dimer; triphenylphosphine; potassium hydroxide at 130℃; for 2h; Microwave irradiation; Green chemistry;	89%

: 501-00-8
3-fluorophenylacetonitrile

: 613-92-3
N-hydroxybenzenecarboximidamide

: 1165931-58-7
5-(3-fluorobenzyl)-3-phenyl-1,2,4-oxadiazole

Conditions

Conditions	Yield
With toluene-4-sulfonic acid; zinc(II) chloride In N,N-dimethyl-formamide at 80℃; Inert atmosphere;	88%

: 501-00-8
3-fluorophenylacetonitrile

: 774-65-2
benzoic acid tert-butyl ester

: 1091953-80-8
N-(tert-butyl)-2-(3-fluorophenyl)acetamide

Conditions

Conditions	Yield
With zinc perchlorate In neat (no solvent) at 50℃; for 5h; Ritter Amidation;	87%

: 540-88-5
acetic acid tert-butyl ester

: 501-00-8
3-fluorophenylacetonitrile

: 1091953-80-8
N-(tert-butyl)-2-(3-fluorophenyl)acetamide

Conditions

Conditions	Yield
With water; iodine In toluene at 110℃; for 6h; Ritter reaction;	86%

: 501-00-8
3-fluorophenylacetonitrile

: 56669-96-6
2-amino-4-(N,N-dimethylamino)benzaldehyde

: 3-(3-fluorophenyl)-N7,N7-dimethylquinoline-2,7-diamine

Conditions

Conditions	Yield
Stage #1: 3-fluorophenylacetonitrile With potassium tert-butylate In N,N-dimethyl-formamide at 0℃; for 0.25h; Stage #2: 2-amino-4-(N,N-dimethylamino)benzaldehyde In N,N-dimethyl-formamide at 0 - 90℃;	84%
Stage #1: 3-fluorophenylacetonitrile With potassium tert-butylate In N,N-dimethyl-formamide at 0 - 20℃; for 0.25h; Stage #2: 2-amino-4-(N,N-dimethylamino)benzaldehyde In N,N-dimethyl-formamide at 0 - 90℃;

: 67-56-1
methanol

: 501-00-8
3-fluorophenylacetonitrile

: 2-(3-fluorophenyl)propanenitrile

Conditions

Conditions	Yield
With cobalt(II) tetrafluoroborate hexahydrate; tris(2-diphenylphosphinoethyl)phosphine; potassium carbonate at 100℃; for 24h; Autoclave; Glovebox; Inert atmosphere;	84%

: 501-00-8
3-fluorophenylacetonitrile

: 79-19-6
thiosemicarbazide

: 39181-54-9
5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-heptane

Conditions

Conditions	Yield
In trifluoroacetic acid at 60℃; for 3h;	82%

: 501-00-8
3-fluorophenylacetonitrile

: 68211-49-4
1-naphthyl tosylate

: 2-(3-fluorophenyl)-2-(naphthalen-1-yl)acetonitrile

Conditions

Conditions	Yield
With potassium phosphate; palladium diacetate; XPhos In dichloromethane; tert-butyl alcohol at 110℃; for 4h; Inert atmosphere; Schlenk technique; Sealed tube;	82%

: 501-00-8
3-fluorophenylacetonitrile

: 59970-38-6
4-tert-butylphenyl mesylate

: 2-(4-(tert-butyl)phenyl)-2-(3-fluorophenyl)acetonitrile

Conditions

Conditions	Yield
With potassium phosphate; palladium diacetate; XPhos In dichloromethane; tert-butyl alcohol at 110℃; for 4h; Inert atmosphere; Schlenk technique; Sealed tube;	82%

: 501-00-8
3-fluorophenylacetonitrile

: 55-51-6
N,N-bis(2-chloro-ethyl)-benzenemethanamine

: 1158750-54-9
1-benzyl-4-(3-fluorophenyl)piperidine-4-carbonitrile

Conditions

Conditions	Yield
Stage #1: 3-fluorophenylacetonitrile With 18-crown-6 ether; sodium hydride In tetrahydrofuran; N,N-dimethyl-formamide at 0℃; for 0.25h; Stage #2: N,N-bis(2-chloro-ethyl)-benzenemethanamine In tetrahydrofuran; N,N-dimethyl-formamide at 0 - 20℃;	80%
Stage #1: 3-fluorophenylacetonitrile With sodium hydride In tetrahydrofuran at 20℃; for 2h; Stage #2: N,N-bis(2-chloro-ethyl)-benzenemethanamine In tetrahydrofuran at 80℃; for 3h;	77%

: 501-00-8
3-fluorophenylacetonitrile

: 2-(3-fluorophenyl)ethan-1-amine hydrochloride

Conditions

Conditions	Yield
Stage #1: 3-fluorophenylacetonitrile With borane-ammonia complex; C17H16BrMnN2O3S In hexane at 60℃; for 6h; Stage #2: With hydrogenchloride In diethyl ether; water	80%

: 501-00-8
3-fluorophenylacetonitrile

: 292638-85-8
acrylic acid methyl ester

: C15H14NO3F

Conditions

Conditions	Yield
With potassium tert-butylate In tetrahydrofuran at 25℃; for 0.25h;	79%

: 501-00-8
3-fluorophenylacetonitrile

: 292638-85-8
acrylic acid methyl ester

: methyl 5-cyano-5-(3-fluorophenyl)-2-oxocyclohexanecarboxylate

Conditions

Conditions	Yield
With potassium tert-butylate In tetrahydrofuran at 0 - 27℃; for 1h;	78.8%

: 5973-71-7
3,4-dimethylbenzaldehyde

: 501-00-8
3-fluorophenylacetonitrile

: 1379649-42-9
(2E)-3-(3,4-dimethylphenyl)-2-(3-fluorophenyl)acrylonitrile

Conditions

Conditions	Yield
With sodium methylate In ethanol at 20℃; for 2h;	78%

: 501-00-8
3-fluorophenylacetonitrile

: 110677-45-7
N-(4-formylphenyl)carbazole

: (Z)-3-(-4-(9H-carbazol-9-yl)phenyl)-2-(3-fluorophenyl)acrylonitrile

Conditions

Conditions	Yield
With sodium methylate In methanol at 60℃; for 3h;	78%

: 873-32-5
2-Chlorobenzonitrile

: 501-00-8
3-fluorophenylacetonitrile

: 127667-15-6
2-[Cyano-(3-fluoro-phenyl)-methyl]-benzonitrile

Conditions

Conditions	Yield
With potassium tert-butylate In N,N-dimethyl-formamide at 20℃; for 3h;	77%

: 501-00-8
3-fluorophenylacetonitrile

: 109-94-4
formic acid ethyl ester

: 75175-23-4
2-(3'-Fluorophenyl)-3-oxopropanenitrile

Conditions

Conditions	Yield
With sodium hydride In various solvent(s) at 70 - 80℃; for 6h; Carbonylation;	77%

: 501-00-8
3-fluorophenylacetonitrile

: 2227-79-4
benzenecarbothioamide

: 3-(3-fluorobenzyl)-5-phenyl-1,2,4-thiadiazole

Conditions

Conditions	Yield
Stage #1: 3-fluorophenylacetonitrile; benzenecarbothioamide With aluminum (III) chloride In acetic acid butyl ester at 70℃; for 5h; Sealed tube; Stage #2: With water; iodine In acetic acid butyl ester at 20℃; for 24h; Sealed tube; chemoselective reaction;	77%

: 91-01-0
1,1-Diphenylmethanol

: 501-00-8
3-fluorophenylacetonitrile

: 791126-32-4
N-benzhydryl-2-(3-fluorophenyl)acetamide

Conditions

Conditions	Yield
With water; iodine In toluene at 110℃; for 7h; Ritter reaction;	76%

: 501-00-8
3-fluorophenylacetonitrile

: 38262-42-9
1-naphthyl mesylate

: 2-(3-fluorophenyl)-2-(naphthalen-1-yl)acetonitrile

Conditions

Conditions	Yield
With potassium phosphate; palladium diacetate; XPhos In dichloromethane; tert-butyl alcohol at 110℃; for 4h; Inert atmosphere; Schlenk technique; Sealed tube;	76%

: 501-00-8
3-fluorophenylacetonitrile

: 24424-99-5
di-tert-butyl dicarbonate

: 1091953-80-8
N-(tert-butyl)-2-(3-fluorophenyl)acetamide

Conditions

Conditions	Yield
Stage #1: 3-fluorophenylacetonitrile; di-tert-butyl dicarbonate With copper(II) bis(trifluoromethanesulfonate) In neat (no solvent) at 20℃; for 5h; Ritter Amidation; Stage #2: With water Ritter Amidation;	76%

3-Fluorophenylacetonitrile Chemical Properties

IUPAC Name: 2-(3-fluorophenyl)acetonitrile
The MF of 3-Fluorophenylacetonitrile(501-00-8): C₈H₆FN
The MW of 3-Fluorophenylacetonitrile(501-00-8): 135.14
EINECS: 207-918-2
bp: 113-114 °C at 18 mm Hg(lit.)
density: 1.163 g/mL at 25 °C(lit.)
refractive index: n20/D 1.502(lit.)
Fp: >230 °F
Appearance: Clear light yellow liquid.
Categories: Aromatic Nitriles;Fluorobenzene;Nitrile
Synonyms: 3-fluoro-benzeneacetonitril;Acetonitrile, (m-fluorophenyl)-;m-Fluorobenzylcyanide;3-FLUOROBENZYL CYANIDE;3-FLUOROBENZENEACETONITRILE;3-FLUOROPHENYLACETONITRILE;M-FLUOROPHENYLACETONITRILE;3-Fluorophenylacetonitrile,98+%
The Structure of 3-Fluorophenylacetonitrile(501-00-8):

3-Fluorophenylacetonitrile Safety Profile

Hazard Codes:

Xn,Xi,

T
Risk Statements: 20/21/22-36/37/38
20/21/22: Harmful by inhalation, in contact with skin and if swallowed
36/37/38: Irritating to eyes, respiratory system and skin
Safety Statements: 26-37/39-24/25-36
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
37/39: Wear suitable gloves and eye/face protection
24/25: Avoid contact with skin and eyes
36: Wear suitable protective clothing
RIDADR: 3276
WGK Germany: 3
Hazard Note: Toxic
TSCA: T
HazardClass: 6.1
PackingGroup: III

3-Fluorophenylacetonitrile Specification

1. First Aid Measures
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid immediately. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Remove from exposure to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of soap and water for at least 15 minutes while removing contaminated clothing and shoes.
Eyes:
Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid immediately.
2. Handling and Storage
Storage:
Keep containers tightly closed. Store in a cool, dry area away from incompatible substances.
Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Avoid contact with eyes, skin, and clothing. Avoid ingestion and inhalation.

Product Name

3-Fluorophenylacetonitrile

Synthetic route

3-Fluorophenylacetonitrile Chemical Properties

3-Fluorophenylacetonitrile Safety Profile

3-Fluorophenylacetonitrile Specification

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