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Cas Database

Name	3-Fluorophenylacetonitrile	EINECS	207-918-2
CAS No.	501-00-8	Density	1.127 g/cm³
PSA	23.79000	LogP	1.89178
Solubility	N/A	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;	Article Data	17

3-Fluorophenylacetonitrile 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.

: 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;

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.

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