3,4-dichlorophenylacetonitrile supplier

Name
3,4-Dichlorophenylacetonitrile
EINECS 221-743-9
CAS No. 3218-49-3
Article Data17
CAS DataBase
Density 1.333 g/cm³
Solubility
Melting Point 39-42 °C(lit.)
Formula C₈H₅Cl₂N
Boiling Point 308.6 °C at 760 mmHg
Molecular Weight 186.04
Flash Point 125.9 °C
Transport Information
Appearance white crystalline powder
Safety 26-37/39-36/37/39
Risk Codes 20/21/22-36/37/38
Molecular Structure
Hazard Symbols Xi,Xn
Synonyms Acetonitrile,(3,4-dichlorophenyl)- (6CI,7CI,8CI);(3,4-Dichlorophenyl)acetonitrile;3,4-Dichlorobenzyl cyanide;
PSA 23.79000
LogP 3.05948

Synthetic route

: 6011-14-9
2-aminoacetonitrile hydrochloride

: 151169-75-4
3,4-dichlophenylboronic acid

: 3218-49-3
3,4-dichloro-benzeneacetonitrile

Conditions

Conditions	Yield
With sodium nitrite In water; toluene at 50℃; for 24h; Schlenk technique;	85%

: 5807-30-7
3,4-dichlorophenyl acetic acid

: 55305-43-6
N-cyano-N-phenyl-p-toluenesulfonamide

: 3218-49-3
3,4-dichloro-benzeneacetonitrile

Conditions

Conditions	Yield
Stage #1: 3,4-dichlorophenyl acetic acid With lithium diisopropyl amide In tetrahydrofuran; hexane at 0℃; for 0.25h; Inert atmosphere; Stage #2: N-cyano-N-phenyl-p-toluenesulfonamide In tetrahydrofuran; hexane at 0 - 20℃; for 18h; Inert atmosphere;	84%

: 151-50-8
potassium cyanide

: 18880-04-1
3,4-dichlorobenzyl bromide

: 3218-49-3
3,4-dichloro-benzeneacetonitrile

Conditions

Conditions	Yield
In ethanol; water for 4h; Heating;	79%

: 143-33-9
sodium cyanide

: 102-47-6
3,4-Dichlorophenylmethyl chloride

: 3218-49-3
3,4-dichloro-benzeneacetonitrile

Conditions

Conditions	Yield
In N,N-dimethyl-formamide at 80℃; for 2h;	65%
In ethanol Heating;
In dimethyl sulfoxide at 40 - 50℃; for 5h; Yield given;

: 102-47-6
3,4-Dichlorophenylmethyl chloride

: 3218-49-3
3,4-dichloro-benzeneacetonitrile

: 151-50-8
potassium cyanide

: 102-47-6
3,4-Dichlorophenylmethyl chloride

: 3218-49-3
3,4-dichloro-benzeneacetonitrile

Conditions

Conditions	Yield
In ethanol; water

: 143-33-9
sodium cyanide

: 18880-04-1
3,4-dichlorobenzyl bromide

: 3218-49-3
3,4-dichloro-benzeneacetonitrile

Conditions

Conditions	Yield
In water

: 1805-32-9
3,4-dichlorobenzyl alcohol

: 3218-49-3
3,4-dichloro-benzeneacetonitrile

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: PBr3 / CH2Cl2 View Scheme

: 95-75-0
3,4-Dichlorotoluene

: 3218-49-3
3,4-dichloro-benzeneacetonitrile

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 57 percent / cerium(III) ammonium nitrate, potassium bromide / acetic acid / 1.5 h / 80 - 90 °C 2: 79 percent / ethanol; H2O / 4 h / Heating View Scheme

: 95-75-0
3,4-Dichlorotoluene

aluminium: aluminium

: 3218-49-3
3,4-dichloro-benzeneacetonitrile

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: Br2 / Irradiation 2: H2O View Scheme

: 3218-49-3
3,4-dichloro-benzeneacetonitrile

: 5807-30-7
3,4-dichlorophenyl acetic acid

Conditions

Conditions	Yield
With sulfuric acid for 20h; Heating;	100%
With potassium hydroxide
With sodium hydroxide In ethanol Heating; Yield given;

: 616-38-6
carbonic acid dimethyl ester

: 3218-49-3
3,4-dichloro-benzeneacetonitrile

: 849589-04-4
cyano-(3,4-dichlorophenyl)acetic acid methyl ester

Conditions

Conditions	Yield
With sodium methylate In toluene Heating;	100%
With sodium methylate In toluene Heating;	100%
With sodium methylate In toluene at 85℃; for 3h;	93%

: 7022-45-9
2-(methylsulfanyl)benzaldehyde

: 3218-49-3
3,4-dichloro-benzeneacetonitrile

: 3-amino-2-(3,4-dichlorophenyl)-1-(2-(methylthio)phenyl)propan-1-ol

Conditions

Conditions	Yield
Stage #1: 3,4-dichloro-benzeneacetonitrile With n-butyllithium In tetrahydrofuran at -75℃; for 0.333333h; Stage #2: 2-(methylsulfanyl)benzaldehyde In tetrahydrofuran at -75℃; for 0.5h; Stage #3: With borane-THF In tetrahydrofuran at -75℃; Temperature; Reflux;	100%

: 67843-74-7
(S)-epichlorohydrin

: 3218-49-3
3,4-dichloro-benzeneacetonitrile

: 910028-19-2
((1S,2R)-2-(aminomethyl)-2-(3,4-dichlorophenyl)cyclopropyl)methanol

Conditions

Conditions	Yield
Stage #1: (S)-epichlorohydrin; 3,4-dichloro-benzeneacetonitrile With sodium hexamethyldisilazane In tetrahydrofuran at -15 - 4℃; Inert atmosphere; Stage #2: With dimethylsulfide borane complex at -5 - 40℃; for 6.5h;	100%

: 3218-49-3
3,4-dichloro-benzeneacetonitrile

: 21581-45-3
2-(3,4-dichlorophenyl)ethanamine

Conditions

Conditions	Yield
With lithium aluminium tetrahydride; aluminium trichloride	98%
With ammonia; hydrogen; nickel In ethanol; water under 760.051 Torr; for 6h;	92%
With potassium borohydride; copper dichloride In water; isopropyl alcohol at 60℃; for 5h;	85%

: 3218-49-3
3,4-dichloro-benzeneacetonitrile

: 146621-85-4
(3,4-dichlorophenyl)hydroxyiminoacetic acid

Conditions

Conditions	Yield
With potassium hydroxide; nitrous acid isobutyl ester In methanol at 50 - 90℃; for 26h;	98%
With potassium hydroxide; isopentyl nitrite In methanol; acetonitrile at 50 - 90℃; for 11.5h;	89%

: 64-17-5
ethanol

: 3218-49-3
3,4-dichloro-benzeneacetonitrile

: 2-(3,4-dichloro-phenyl)-acetimidic acid ethyl ester

Conditions

Conditions	Yield
Stage #1: ethanol; 3,4-dichloro-benzeneacetonitrile With hydrogenchloride In diethyl ether at 0 - 5℃; Pinner Imino Ether Synthesis; Stage #2: With sodium hydrogencarbonate In diethyl ether; water at 4 - 8℃; for 0.166667h; Pinner Imino Ether Synthesis;	98%

: 3218-49-3
3,4-dichloro-benzeneacetonitrile

: 74-88-4
methyl iodide

: 2-(3,4-dichlorophenyl)-2-methylpropanenitrile

Conditions

Conditions	Yield
With potassium tert-butylate In tetrahydrofuran at 0℃; for 1.5h; Inert atmosphere;	97%
With potassium tert-butylate In tetrahydrofuran at 0℃; Inert atmosphere;	97%
With sodium hydroxide In water; dimethyl sulfoxide at 45℃; for 2h;

: 620-02-0
5-Methylfurfural

: 3218-49-3
3,4-dichloro-benzeneacetonitrile

: 1415234-07-9
C14H9Cl2NO

Conditions

Conditions	Yield
With N-benzyl-trimethylammonium hydroxide In water at 50℃; for 5h; Knoevenagel Condensation; Sealed tube;	95%

: 459-57-4
4-fluorobenzaldehyde

: 3218-49-3
3,4-dichloro-benzeneacetonitrile

: 2993-94-4, 42172-76-9
2-(3,4-dichloro-phenyl)-3c-(4-fluoro-phenyl)-acrylonitrile

Conditions

Conditions	Yield
With N-benzyl-trimethylammonium hydroxide In water at 50℃; for 5h; Knoevenagel Condensation; Sealed tube;	94%

: 13803-39-9
5-phenylfuran-2-carbaldehyde

: 3218-49-3
3,4-dichloro-benzeneacetonitrile

: 1415234-04-6
C19H11Cl2NO

Conditions

Conditions	Yield
With N-benzyl-trimethylammonium hydroxide In water at 50℃; for 5h; Knoevenagel Condensation; Sealed tube;	94%

: 3218-49-3
3,4-dichloro-benzeneacetonitrile

: 74-88-4
methyl iodide

: 2184-87-4
2-(3,4-dichlorophenyl)propanenitrile

Conditions

Conditions	Yield
With lithium hexamethyldisilazane In tetrahydrofuran at -78 - 20℃; for 1h;	93%
Stage #1: 3,4-dichloro-benzeneacetonitrile With lithium hexamethyldisilazane In tetrahydrofuran at -78℃; Inert atmosphere; Stage #2: methyl iodide In tetrahydrofuran at -78 - 20℃; Inert atmosphere;	81%

: 3218-49-3
3,4-dichloro-benzeneacetonitrile

: 298-12-4
Glyoxilic acid

: (Z)-3-Cyano-3-(3,4-dichlorophenyl)-2-propenoic acid potassium salt

Conditions

Conditions	Yield
With potassium carbonate In methanol for 5h; Ambient temperature;	92%

: 71255-09-9
2-methoxynicotinaldehyde

: 3218-49-3
3,4-dichloro-benzeneacetonitrile

: 2-(3,4-dichlorophenyl)-3-hydroxy-3-(2-methoxypyridin-3-yl)propanenitrile

Conditions

Conditions	Yield
Stage #1: 3,4-dichloro-benzeneacetonitrile With n-butyllithium In tetrahydrofuran; diethyl ether; hexane at -75 - -60℃; Inert atmosphere; Stage #2: 2-methoxynicotinaldehyde In tetrahydrofuran; diethyl ether; hexane at -75 - -60℃; for 1.5h; Inert atmosphere;	92%

: 556-21-8
4-(methylamino)benzaldehyde

: 3218-49-3
3,4-dichloro-benzeneacetonitrile

: (Z)-2-(3,4-dichlorophenyl)-3-(4-(methylamino)phenyl)acrylonitrile

Conditions

Conditions	Yield
Stage #1: 4-(methylamino)benzaldehyde; 3,4-dichloro-benzeneacetonitrile In water at 50℃; Knoevenagel Condensation; Stage #2: With N-benzyl-trimethylammonium hydroxide In water at 50℃; for 5h; Knoevenagel Condensation;	92%

: 541-16-2
t-butyl malonate

: 3218-49-3
3,4-dichloro-benzeneacetonitrile

: N-(tert-butyl)-2-(3,4-dichlorophenyl) acetamide

Conditions

Conditions	Yield
With iron (III) perchlorate monohydrate In neat (no solvent) at 80℃; for 2h; Ritter Amidation;	91%

: 3218-49-3
3,4-dichloro-benzeneacetonitrile

: 165597-75-1
2-(3,4-dichlorophenyl)ethanethioamide

Conditions

Conditions	Yield
Stage #1: 3,4-dichloro-benzeneacetonitrile With calcium hydride; tiolacetic acid at 80℃; for 1.5h; Stage #2: With water In ethyl acetate at 20℃;	90%
With hydrogen sulfide; triethylamine In ethanol at 20℃;	55%

: C13H14ClNO

: 3218-49-3
3,4-dichloro-benzeneacetonitrile

: C21H17Cl3N2

Conditions

Conditions	Yield
With potassium hydroxide In methanol; water at 60℃; for 6h; pH=Ca. 10;	90%

: 64-17-5
ethanol

: 3218-49-3
3,4-dichloro-benzeneacetonitrile

: 2-(3,4-dichloro-phenyl)-acetimidic acid ethyl ester, hydrochloride

Conditions

Conditions	Yield
With hydrogenchloride In chloroform	89.8%
With acetyl chloride at 0℃; Inert atmosphere;	80%
With hydrogenchloride In diethyl ether
With hydrogenchloride In diethyl ether Pinner Imino Ether Synthesis;
With hydrogenchloride at 0 - 5℃;

: 108-24-7
acetic anhydride

: 3218-49-3
3,4-dichloro-benzeneacetonitrile

: 105870-98-2
N-<2-(3,4-dichlorophenyl)ethyl>acetamide

Conditions

Conditions	Yield
With hydrogen; platinum(IV) oxide under 2068.6 Torr; for 5h;	89%

: 105-36-2
ethyl bromoacetate

: 3218-49-3
3,4-dichloro-benzeneacetonitrile

: 40878-10-2
3-cyano-3-(3,4-dichloro-phenyl)-pentanedioic acid diethyl ester

Conditions

Conditions	Yield
With sodium hexamethyldisilazane In tetrahydrofuran	89%
With sodium hexamethyldisilazane In tetrahydrofuran
With hydrogenchloride; sodium hydroxide; sodium hexamethyldisilazane In tetrahydrofuran; tert-butyl methyl ether; water; isopropyl alcohol

: 1003-29-8
2-pyrrole aldehyde

: 3218-49-3
3,4-dichloro-benzeneacetonitrile

: (Z)-2-(3,4-dichlorophenyl)-3-(1H-pyrrol-2-yl)acrylonitrile

Conditions

Conditions	Yield
With piperidine In water at 50℃; for 5h; Solvent; Knoevenagel Condensation; Ionic liquid; Sealed tube;	89%
With N-benzyl-trimethylammonium hydroxide In water at 50℃; for 5h; Knoevenagel Condensation; Sealed tube;	72%
N-benzyl-trimethylammonium hydroxide In water Knoevenagel condensation; Heating;
With N-benzyl-trimethylammonium hydroxide In water at 50℃; for 5h;

: 455-19-6
4-Trifluoromethylbenzaldehyde

: 3218-49-3
3,4-dichloro-benzeneacetonitrile

: 1415233-99-6
C16H8Cl2F3N

Conditions

Conditions	Yield
With N-benzyl-trimethylammonium hydroxide In water at 50℃; for 5h; Knoevenagel Condensation; Sealed tube;	89%

: 6-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridine-2-carbaldehyde

: 3218-49-3
3,4-dichloro-benzeneacetonitrile

: (Z)-2-(3,4-dichlorophenyl)-3-(6-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-2-yl)acrylonitrile

Conditions

Conditions	Yield
With sodium methylate In methanol for 1.5h; Knoevenagel Condensation; Reflux;	89%

: 120-92-3
cyclopentanone

: 3218-49-3
3,4-dichloro-benzeneacetonitrile

: 2,4-bis(3,4-dichlorobenzyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidine

Conditions

Conditions	Yield
With trifluoromethylsulfonic anhydride In chloroform for 24h; Heating;	88%

: 99-61-6
3-nitro-benzaldehyde

: 3218-49-3
3,4-dichloro-benzeneacetonitrile

: 2-(3,4-dichlorophenyl)-3-hydroxy-3-(3-nitrophenyl)propanenitrile

Conditions

Conditions	Yield
Stage #1: 3,4-dichloro-benzeneacetonitrile With n-butyllithium In tetrahydrofuran; hexane at -75℃; Stage #2: 3-nitro-benzaldehyde In tetrahydrofuran; hexane at -75 - -70℃;	87%

: 135-02-4
ortho-anisaldehyde

: 3218-49-3
3,4-dichloro-benzeneacetonitrile

: 2-(3,4-dichlorophenyl)-3-hydroxy-3-(2-methoxyphenyl)propanenitrile

Conditions

Conditions	Yield
Stage #1: 3,4-dichloro-benzeneacetonitrile With n-butyllithium In tetrahydrofuran; diethyl ether; hexane at -78 - -60℃; Stage #2: ortho-anisaldehyde In tetrahydrofuran; diethyl ether; hexane at -75 - -55℃;	87%

: 556-18-3
4-aminobenzaldehyde

: 3218-49-3
3,4-dichloro-benzeneacetonitrile

: (Z)-3-(4-aminophenyl)-2-(3,4-dichlorophenyl)acrylonitrile

Conditions

Conditions	Yield
Stage #1: 4-aminobenzaldehyde; 3,4-dichloro-benzeneacetonitrile In water at 50℃; Knoevenagel Condensation; Stage #2: With N-benzyl-trimethylammonium hydroxide In water at 50℃; for 5h; Knoevenagel Condensation;	87%

: 99-61-6
3-nitro-benzaldehyde

: 3218-49-3
3,4-dichloro-benzeneacetonitrile

: (Z)-2-(3,4-dichlorophenyl)-3-(3-nitrophenyl)acrylonitrile

Conditions

Conditions	Yield
Stage #1: 3-nitro-benzaldehyde; 3,4-dichloro-benzeneacetonitrile In water at 50℃; Knoevenagel Condensation; Stage #2: With N-benzyl-trimethylammonium hydroxide In water at 50℃; for 5h; Knoevenagel Condensation;	87%

: 873-32-5
2-Chlorobenzonitrile

: 3218-49-3
3,4-dichloro-benzeneacetonitrile

: 127667-21-4
2-[Cyano-(3,4-dichloro-phenyl)-methyl]-benzonitrile

Conditions

Conditions	Yield
With potassium tert-butylate In N,N-dimethyl-formamide at 25℃; for 4h;	85%

3,4-dichlorophenylacetonitrile Chemical Properties

Molecular Structure of 3,4-dichlorophenylacetonitrile (CAS NO.3218-49-3):

IUPAC Name: 2-(3,4-dichlorophenyl)acetonitrile
Empirical Formula: C₈H₅Cl₂N
Molecular Weight: 186.038
H bond acceptors: 1
H bond donors: 0
Freely Rotating Bonds: 1
Polar Surface Area: 23.79 Å²
Index of Refraction: 1.565
Molar Refractivity: 45.5 cm³
Molar Volume: 139.5 cm³
Surface Tension: 46.2 dyne/cm
Density: 1.333 g/cm³
Flash Point: 125.9 °C
Enthalpy of Vaporization: 54.93 kJ/mol
Boiling Point: 308.6 °C at 760 mmHg
Vapour Pressure: 0.000673 mmHg at 25°C
EINECS: 221-743-9
Melting point: 39-42 °C(lit.)
BRN: 638749
InChI
InChI=1/C8H5Cl2N/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3H2
Smiles
N#CCc1cc(Cl)c(cc1)Cl
Product Categories: Chemical intermediate for Osanetant; Aromatic Phenylacetic Acids and Derivatives

3,4-dichlorophenylacetonitrile Safety Profile

Hazard Codes: Harmful Xn, Irritant Xi
Risk Statements: 20/21/22-36/37/38
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
R36/37/38:Irritating to eyes, respiratory system and skin.
Safety Statements: 26-37/39-36/37/39
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S37/39:Wear suitable gloves and eye/face protection.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
RIDADR: 3276
WGK Germany: 3
Hazard Note: Irritant
HazardClass: 6.1
PackingGroup: III
HS Code: 29269095

3,4-dichlorophenylacetonitrile Specification

3,4-dichlorophenylacetonitrile , with CAS number of 3218-49-3, can be called Acetonitrile,(3,4-dichlorophenyl)- (6CI,7CI,8CI) ; (3,4-Dichlorophenyl)acetonitrile ; 3,4-Dichlorobenzeneacetonitrile ; 3,4-Dichlorobenzyl cyanide ; (3,4-Dichlorophenyl)acetonitrile ; Benzeneacetonitrile, 3,4-dichloro- . It is a white crystalline powder.

Product Name

3,4-Dichlorophenylacetonitrile

Synthetic route

3,4-dichlorophenylacetonitrile Chemical Properties

3,4-dichlorophenylacetonitrile Safety Profile

3,4-dichlorophenylacetonitrile Specification

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