2-Chloro-4-fluorobenzonitrile supplier

Name
2-Chloro-4-fluorobenzonitrile
EINECS 262-384-8
CAS No. 60702-69-4
Article Data7
CAS DataBase
Density 1.33 g/cm³
Solubility
Melting Point 64-66 °C(lit.)
Formula C₇H₃ClFN
Boiling Point 233.4 °C at 760 mmHg
Molecular Weight 155.559
Flash Point 95 °C
Transport Information UN 3439
Appearance semi-transparent crystalline chunks
Safety 26-36-36/37/39
Risk Codes 20/21/22-36/37/38
Molecular Structure
Hazard Symbols Xn, Xi
Synonyms Benzonitrile, 2-chloro-4-fluoro-;
PSA 23.79000
LogP 2.35078

Synthetic route

: 28163-00-0
4-nitro-2-chlorobenzonitrile

: 60702-69-4
2-chloro-4-fluorobenzonitrile

Conditions

Conditions	Yield
With tetrabutyl ammonium fluoride In dimethyl sulfoxide at 25℃; for 0.166667h; Inert atmosphere; Microwave irradiation; Anhydrous conditions;	95%

: 28163-00-0
4-nitro-2-chlorobenzonitrile

A: 3939-09-1
2,4-difluorobenzonitrile

B: 60702-69-4
2-chloro-4-fluorobenzonitrile

Conditions

Conditions	Yield
With potassium fluoride; tetraphenylphosphonium bromide In dimethyl sulfoxide at 130℃; for 1h;	A 10 % Chromat. B 90 % Chromat.

: zinc cyanide

: 625-98-9
3-chlorofluorobenzene

: 60702-69-4
2-chloro-4-fluorobenzonitrile

Conditions

Conditions	Yield
Stage #1: 3-chlorofluorobenzene With bromine; iron at 30℃; for 1h; Stage #2: zinc cyanide With tetrakis(triphenylphosphine) palladium(0) In N,N-dimethyl-formamide at 120℃; for 2h;

: 84194-36-5
2-chloro-4-fluorobenzaldehyde

: 60702-69-4
2-chloro-4-fluorobenzonitrile

Conditions

Conditions	Yield
With formic acid; hydroxylamine hydrochloride; sodium acetate In water at 80℃;

: potassiumhexacyanoferrate(II) trihydrate

: C12H3ClF6O3S

: 60702-69-4
2-chloro-4-fluorobenzonitrile

Conditions

Conditions	Yield
With tetrakis(triphenylphosphine) palladium(0); sodium carbonate In N,N-dimethyl-formamide at 40℃; for 3h; Sealed tube; Green chemistry;

: 72-18-4
L-valine

: 60702-69-4
2-chloro-4-fluorobenzonitrile

: N-(3-chloro-4-cyanophenyl)valine

Conditions

Conditions	Yield
With caesium carbonate In dimethyl sulfoxide at 90℃;	100%

: 150-30-1
Phenylalanine

: 60702-69-4
2-chloro-4-fluorobenzonitrile

: 1114547-56-6
N-(3-chloro-4-cyanophenyl)phenylalanine

Conditions

Conditions	Yield
With caesium carbonate In dimethyl sulfoxide at 90℃;	100%

: 51-65-0
4-Fluorophenylalanine

: 60702-69-4
2-chloro-4-fluorobenzonitrile

: 1114547-60-2
N-(3-chloro-4-cyanophenyl)-4-fluorophenylalanine

Conditions

Conditions	Yield
With caesium carbonate In dimethyl sulfoxide at 90℃;	100%

: 102735-53-5
(2S)-2-amino-3-cyclopropylpropanoic acid

: 60702-69-4
2-chloro-4-fluorobenzonitrile

: N-(3-chloro-4-cyanophenyl)-3-cyclopropylalanine

Conditions

Conditions	Yield
With caesium carbonate In dimethyl sulfoxide at 90℃;	100%

: 6600-40-4
L-Norvaline

: 60702-69-4
2-chloro-4-fluorobenzonitrile

: N-(3-chloro-4-cyanophenyl)norvaline

Conditions

Conditions	Yield
With caesium carbonate In dimethyl sulfoxide at 90℃;	100%

: 24830-94-2
D-allo-threonine

: 60702-69-4
2-chloro-4-fluorobenzonitrile

: 1182368-30-4
(2R,3R)-2-(3-chloro-4-cyanophenylamino)-3-hydroxybutanoic acid

Conditions

Conditions	Yield
Stage #1: D-allo-threonine; 2-chloro-4-fluorobenzonitrile With potassium carbonate In dimethyl sulfoxide at 20 - 75℃; Stage #2: With citric acid In water at 20℃;	100%

: 18113-03-6
2-chloro-4-methoxyphenol

: 60702-69-4
2-chloro-4-fluorobenzonitrile

: 1126633-10-0
2-chloro-4-(2-chloro-4-methoxy-phenoxy)-benzonitrile

Conditions

Conditions	Yield
With potassium carbonate In dimethyl sulfoxide at 120℃; for 2h;	100%

: 1189140-61-1
4-(4-fluorobenzyl)-3,5-dimethyl-1H-pyrazole

: 60702-69-4
2-chloro-4-fluorobenzonitrile

: 1189135-20-3
2-chloro-4-[4-(4-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-1-yl]benzonitrile

Conditions

Conditions	Yield
Stage #1: 4-(4-fluorobenzyl)-3,5-dimethyl-1H-pyrazole With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0℃; for 0.5h; Stage #2: 2-chloro-4-fluorobenzonitrile In N,N-dimethyl-formamide; mineral oil at 0 - 20℃; for 20h;	100%

: 60702-69-4
2-chloro-4-fluorobenzonitrile

: 108-95-2
phenol

: 2-chloro-4-phenoxybenzonitrile

Conditions

Conditions	Yield
With sodium hydride In N,N-dimethyl-formamide; mineral oil at 0 - 20℃; for 4h; Inert atmosphere;	100%
With potassium carbonate In N,N-dimethyl-formamide at 20℃;	99%
Stage #1: phenol With sodium hydride In N,N-dimethyl-formamide; mineral oil at 20℃; for 0.166667h; Stage #2: 2-chloro-4-fluorobenzonitrile In N,N-dimethyl-formamide; mineral oil at 20℃; for 3h;	7.5 g

: 61-90-5
L-leucine

: 60702-69-4
2-chloro-4-fluorobenzonitrile

: N-(3-chloro-4-cyanophenyl)-L-leucine

Conditions

Conditions	Yield
With caesium carbonate at 90℃; for 12h;	100%

: 60702-69-4
2-chloro-4-fluorobenzonitrile

: 112275-50-0
tert-butyl 1,4-diazepine-1-carboxylate

: tert-butyl 4-(3-chloro-4-cyanophenyl)-1,4-diazepane-1-carboxylate

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 60℃; for 16h;	100%

: 124-38-9
carbon dioxide

: 60702-69-4
2-chloro-4-fluorobenzonitrile

: 74-88-4
methyl iodide

: methyl 2-chloro-3-cyano-6-fluorobenzoate

Conditions

Conditions	Yield
Stage #1: carbon dioxide; 2-chloro-4-fluorobenzonitrile With lithium diisopropyl amide In tetrahydrofuran at -78 - 20℃; for 15h; Stage #2: methyl iodide With potassium carbonate In N,N-dimethyl-formamide at 0℃; for 15h;	98%

...Expand

: 121-33-5
vanillin

: 60702-69-4
2-chloro-4-fluorobenzonitrile

: 1262328-78-8
2-chloro-4-(4-formyl-2-methoxyphenoxy)benzonitrile

Conditions

Conditions	Yield
With potassium carbonate In N,N-dimethyl-formamide at 95℃; for 5h;	97%
With lithium carbonate In dimethyl sulfoxide at 100℃; for 16h;	88%

: 60702-69-4
2-chloro-4-fluorobenzonitrile

: 183325-39-5
2-chloro-4-fluoro-5-nitrobenzonitrile

Conditions

Conditions	Yield
With sulfuric acid; nitric acid at 0 - 20℃; for 0.75h;	95%
With sulfuric acid; nitric acid at 0 - 20℃; for 0.75h;	95%
With sulfuric acid; nitric acid at 0 - 20℃; for 0.5h;	84%

: 60702-69-4
2-chloro-4-fluorobenzonitrile

: 885963-71-3, 1051372-68-9
2-chloro-4-fluorobenzamidoxime

Conditions

Conditions	Yield
With hydroxylamine hydrochloride; sodium carbonate In methanol; water	95%
With hydroxylamine hydrochloride; sodium carbonate In ethanol; water at 95℃; for 19h;	75%
With hydroxylamine In methanol Addition; Heating;

: 676494-16-9
N-Bn-N-Boc-tyramine

: 60702-69-4
2-chloro-4-fluorobenzonitrile

: 676494-22-7
benzyl-{2-[4-(3-chloro-4-cyano-phenoxy)-phenyl]-ethyl}-carbamic acid tert-butyl ester

Conditions

Conditions	Yield
Stage #1: N-Bn-N-Boc-tyramine With potassium carbonate In DMF (N,N-dimethyl-formamide) at 20℃; for 0.5h; Stage #2: 2-chloro-4-fluorobenzonitrile In DMF (N,N-dimethyl-formamide) at 100℃;	95%

: 60702-69-4
2-chloro-4-fluorobenzonitrile

: 2-chloro-4-mercaptobenzonitrile

Conditions

Conditions	Yield
With sodium sulfide In N,N-dimethyl-formamide at 20℃; for 3h;	94%
Stage #1: 2-chloro-4-fluorobenzonitrile With sodium sulfide In N,N-dimethyl-formamide at 20℃; for 1h; Inert atmosphere; Stage #2: With hydrogenchloride; zinc In water Cooling with ice; Inert atmosphere;	78%
With sodium sulfide In N,N-dimethyl-formamide at 20℃; for 20h;	3.7 g
With sodiumsulfide nonahydrate In N,N-dimethyl-formamide at 20℃; for 20h;

: 5625-67-2
2-Ketopiperazine

: 60702-69-4
2-chloro-4-fluorobenzonitrile

: 1372928-18-1
2-chloro-4-(3-oxopiperazin-1-yl)benzonitrile

Conditions

Conditions	Yield
With triethylamine In water; N,N-dimethyl-formamide at 80℃; for 24h;	94%

: 13922-41-3
1-Naphthylboronic acid

: 60702-69-4
2-chloro-4-fluorobenzonitrile

: 4-fluoro-2-naphthalen-1-yl-benzonitrile

Conditions

Conditions	Yield
With palladium diacetate; Cy-MAP-1; cesium fluoride In 1,4-dioxane at 20℃; for 48h; Suzuki coupling;	92%

: 18910-26-4, 22888-47-7
2-amino-3-(4-cyano-phenyl)-propionic acid

: 60702-69-4
2-chloro-4-fluorobenzonitrile

: 1114547-64-6
N-(3-chloro-4-cyanophenyl)-4-cyanophenylalanine

Conditions

Conditions	Yield
With caesium carbonate In dimethyl sulfoxide at 90℃;	92%

: 67-51-6
3,5-dimethyl-1H-pyrazole

: 60702-69-4
2-chloro-4-fluorobenzonitrile

: 154606-56-1
2-chloro-4-(3,5-dimethyl-1H-pyrazol-1-yl)benzonitrile

Conditions

Conditions	Yield
Stage #1: 3,5-dimethyl-1H-pyrazole With sodium hydride In N,N-dimethyl-formamide; mineral oil at 20℃; for 1h; Stage #2: 2-chloro-4-fluorobenzonitrile In N,N-dimethyl-formamide; mineral oil at 20℃; for 1h;	92%
Stage #1: 3,5-dimethyl-1H-pyrazole With sodium hydride In N,N-dimethyl-formamide; mineral oil at 5℃; for 0.5h; Stage #2: 2-chloro-4-fluorobenzonitrile In N,N-dimethyl-formamide; mineral oil at 0℃; for 1h;	58%
Stage #1: 3,5-dimethyl-1H-pyrazole With sodium hydride In N,N-dimethyl-formamide at 0℃; for 0.5h; Stage #2: 2-chloro-4-fluorobenzonitrile In N,N-dimethyl-formamide at 0℃; for 1.5h;

: 20154-03-4
3-(trifluoromethyl)pyrazole

: 60702-69-4
2-chloro-4-fluorobenzonitrile

: 248270-19-1
2-chloro-4-(3-trifluoromethylpyrazolyl) benzonitrile

Conditions

Conditions	Yield
With potassium carbonate In water; N,N-dimethyl-formamide	92%

: 60702-69-4
2-chloro-4-fluorobenzonitrile

: 4,4'-oxybis(2-chlorobenzonitrile)

Conditions

Conditions	Yield
With bis(1,5-cyclooctadiene)diiridium(I) dichloride; water; caesium carbonate; 1,2-bis-(diphenylphosphino)ethane; bis(pinacol)diborane In N,N-dimethyl-formamide at 140℃; for 24h; Schlenk technique; chemoselective reaction;	92%

: N-(4-hydroxy-3,5-dimethoxyphenyl)methanesulfonamide

: 60702-69-4
2-chloro-4-fluorobenzonitrile

: N-[4-(3-chloro-4-cyanophenoxy)-3,5-dimethoxyphenyl]methanesulfonamide

Conditions

Conditions	Yield
With caesium carbonate In 1-methyl-pyrrolidin-2-one at 120℃; for 10h;	89%

: tert-butyl N-[(1,3-trans)-3-hydroxy-2,2,4,4-tetramethylcyclobutyl]carbamate

: 60702-69-4
2-chloro-4-fluorobenzonitrile

: 2-chloro-4-[(1r,3r)-3-amino-2,2,4,4-tetramethylcyclobutoxy]benzonitrile

Conditions

Conditions	Yield
Stage #1: tert-butyl N-[(1,3-trans)-3-hydroxy-2,2,4,4-tetramethylcyclobutyl]carbamate With sodium hydride In N,N-dimethyl-formamide at 0℃; for 0.333333h; Stage #2: 2-chloro-4-fluorobenzonitrile In N,N-dimethyl-formamide at 20℃; for 4h; Stage #3: With trifluoroacetic acid In dichloromethane at 20℃;	88%

: 60702-69-4
2-chloro-4-fluorobenzonitrile

: 143557-91-9
(1R,3S,5S)-tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

: tert-butyl (1R,3S,5S)-3-(3-chloro-4-cyanophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate

Conditions

Conditions	Yield
Stage #1: (1R,3S,5S)-tert-butyl 3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate With sodium hydride In tetrahydrofuran at 0℃; for 0.166667h; Stage #2: 2-chloro-4-fluorobenzonitrile In tetrahydrofuran at 20℃; for 18h;	88%

: 288-32-4
1H-imidazole

: 60702-69-4
2-chloro-4-fluorobenzonitrile

: 1007318-66-2
C10H6ClN3

Conditions

Conditions	Yield
With potassium carbonate; copper(II) oxide In N,N-dimethyl-formamide at 120℃; for 1.5h;	87%

: C12H13BrN2

: 60702-69-4
2-chloro-4-fluorobenzonitrile

: 4-(4-(4-bromobenzyl)-3,5-dimethyl-1H-pyrazol-1-yl)-2-chlorobenzonitrile

Conditions

Conditions	Yield
With sodium hydride In N,N-dimethyl-formamide at 0 - 20℃;	86%
With sodium hydride In N,N-dimethyl-formamide at 0 - 20℃; for 3.08333h;	86%

: 1,1,1-trifluoro-N-(4-hydroxy-3,5-dimethoxyphenyl)methanesulfonamide

: 60702-69-4
2-chloro-4-fluorobenzonitrile

: N-[4-(3-chloro-4-cyanophenoxy)-3,5-dimethoxyphenyl]-1,1,1-trifluoromethanesulfonamide

Conditions

Conditions	Yield
With caesium carbonate In 1-methyl-pyrrolidin-2-one at 120℃;	85%

2-Chloro-4-fluorobenzonitrile Specification

The IUPAC name of this chemical is 2-chloro-4-fluorobenzonitrile. With the CAS registry number 60702-69-4, it is also named as Benzonitrile, 2-chloro-4-fluoro-. The product's categories are Aromatic Nitriles; Benzene Series; Nitrile; Chlorine Compounds; Fluorine Compounds; Nitriles; C6 to C7; Cyanides / Nitriles; Nitrogen Compounds. It is semi-transparent crystalline chunks which should be sealed in the container and stored in the cool and dry place.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 1.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.82; (4)ACD/LogD (pH 7.4): 1.82; (5)ACD/BCF (pH 5.5): 14.14; (6)ACD/BCF (pH 7.4): 14.14; (7)ACD/KOC (pH 5.5): 231.84; (8)ACD/KOC (pH 7.4): 231.84; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.536; (13)Molar Refractivity: 36.26 cm³; (14)Molar Volume: 116.1 cm³; (15)Polarizability: 14.37×10^-24 cm³; (16)Surface Tension: 43 dyne/cm; (17)Enthalpy of Vaporization: 47.01 kJ/mol; (18)Vapour Pressure: 0.056 mmHg at 25°C; (19)Exact Mass: 154.993805; (20)MonoIsotopic Mass: 154.993805; (21)Topological Polar Surface Area: 23.8; (22)Heavy Atom Count: 10; (23)Complexity: 162.

Uses of 2-Chloro-4-fluorobenzonitrile: It is used as intermediate of pharmaceuticals, pesticides and liquid crystal materials. And it also can react with ethane-1,2-diamine to get 2-(2-chloro-4-fluoro-phenyl)-4,5-dihydro-1H-imidazole. This reaction needs reagent P₂S₅ by heating. The yield is 40%.

When you are using this chemical, please be cautious about it as the following:
It is not only harmful by inhalation, in contact with skin and if swallowed, but also irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.

People can use the following data to convert to the molecule structure.
1. SMILES:N#Cc1ccc(F)cc1Cl
2. InChI:InChI=1/C7H3ClFN/c8-7-3-6(9)2-1-5(7)4-10/h1-3H
3. InChIKey:PGKPNNMOFHNZJX-UHFFFAOYAT

Product Name

2-Chloro-4-fluorobenzonitrile

Synthetic route

2-Chloro-4-fluorobenzonitrile Specification

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