4-Chlorphenylacetonitril

4-Chlorobenzyl cyanide

HCID 241582CAS 140-53-4
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Grundinformationen

Standard-SMILES
N#CCc1ccc(Cl)cc1
InChIKey
IVYMIRMKXZAHRV-UHFFFAOYSA-N
Summenformel
C8H6ClN
Durchschnittliche Molmasse
151,59 g/mol
Monoisotopische Masse
151,01887687

Überblick

4-chlorophenylacetonitrile is a nitrile that is acetonitrile in which one of the hydrogens has been replaced by a p-chlorophenyl group. It is a nitrile and a member of monochlorobenzenes. It is functionally related to an acetonitrile.

Namen und Bezeichner

Bevorzugter Name
4-Chlorobenzyl cyanide
IUPAC
2-(4-chlorophenyl)acetonitrile
Lokaler Name
4-Chlorphenylacetonitril
Englischer Name
4-Chlorobenzyl cyanide
Summenformel
C8H6ClN
Molmasse
151.59

Namen und Synonyme

4-Chlorobenzyl cyanide140-53-4(4-Chlorophenyl)acetonitrile4-Chlorophenylacetonitrile2-(4-Chlorophenyl)acetonitrileBenzeneacetonitrile, 4-chloro-p-Chlorobenzyl cyanide4-Chlorobenzeneacetonitrile(p-Chlorophenyl)acetonitrileAcetonitrile, (p-chlorophenyl)-p-ChlorophenylacetonitrileMFCD00001918
Weitere Namen anzeigen
Para chloro benzyl cyanidePCCNPyrimethamine EP Impurity C4-Chlorobenzyl cyanide/4-ChlorophenylacetonitrilePCNN
4-Chlor-benzyl-cyanidNSC 49108DTXSID8051708K2K7AKZ2Z72-(4-chlorophenyl)-acetonitrileNSC-491084-Chlorobenzylcyanide2-(4-chlorophenyl)ethanenitrile

Datenbank-Bezeichner

CAS
140-53-4
PubChem CID
241582
DTXSID
DTXSID8051708
ChEBI
CHEBI:17346
UNII
K2K7AKZ2Z7
EC Number
205-418-9
Nikkaji
J38.178K

Eigenschaften

Berechnete Struktureigenschaften

XLogP
2,5
Polarare Oberfläche (TPSA)
23,8 Ų
H-Brücken-Donoren
0
H-Brücken-Akzeptoren
1
Frei drehbare Bindungen
1
Schwere Atome
10

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Nitriles
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
LogP2.47
Vapor Pressure0.01 [mmHg]
Physical DescriptionWhite to light yellow solid with a pungent odor; mp = 28-31 deg C; [Alfa Aesar MSDS]
Collision Cross Section130.4 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID8051708]

Physikochemische Eigenschaften

Schmelzpunkt
25 · 25-28 °C(lit.)
Siedepunkt
265 · 265-267 °C(lit.)
Dichte
1.19 g/mL · 1.19 g/mL at 20 °C(lit.)
Brechungsindex
20 · n20/D 1.543
Flammpunkt
230 °F · >230 °F
storage temp.
Sealed in dry,Room Temperature

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H300 (20%): Fatal if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: Benzeneacetonitrile, 4-chloro-

4-Chlorobenzyl cyanide: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1 Eintrag

Causes convulsions and dyspnea in dermal lethal-dose studies of rabbits; Causes ataxia, dyspnea, and decreased body temperature in oral lethal-dose studies of rats; [RTECS] A skin, respiratory tract, and strong eye irritant; Highly toxic by ingestion; Toxic by inhalation and skin absorption; [Alfa Aesar MSDS] See 2-Chlorobenzonitrile.

Hazard Classes and CategoriesAcute Tox. 2 (20%)

Sicherheitsdaten

wgk
3
tsca
TSCA listed
ridadr
UN 2811 6.1/PG 3
hs_code
29269095
RTECS-Nr.
AL8250000
risk_code
23/24/25-36/37/38

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzeneacetonitrile, 4-chloro-: INACTIVE
Anwendungen · 1 Eintrag

Verwenden4-Chlorobenzyl cyanide is an intermediate for the preparation of 3-methyl-2-(4-chlorophenyl)butyric acid, which can be used to prepare pyrethroid insecticides such as fenvalerate and deltamethrin, and can be used in medicine Industrial preparation of pyrimethamine.

Darstellung · 1 Eintrag

synthetische4-Chlorobenzyl cyanide is obtained by the reaction of 4-Chlorobenzyl chloride with sodium cyanide. Add 4-Chlorobenzyl chloride and Benzyldodecyldimethylammonium bromide into the reaction pot, heat to 100°C, slowly add sodium cyanide aqueous solution, and react at 100-104°C for 5h (add sodium cyanide for 3h, keep warm for 2h). Then add water to dissolve sodium chloride, and separate the water layer to obtain the crude benzyl chloride cyanide, which is distilled under reduced pressure to collect 160 (2.66kPa) fractions to obtain the finished product of 4-Chlorobenzyl cyanide. The yield is above 81%.

Vor- und nachgelagerte Produkte

Anbieter50 Anbieter

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
科瑞迪化学400-821-5857 021-64326257 · [email protected]
Syntechem Co.,Ltd[email protected]

Ergänzende Hinweise

DefinitionChEBI: 4-Chlorobenzyl cyanide is a nitrile that is acetonitrile in which one of the hydrogens has been replaced by a p-chlorophenyl group. It is a member of monochlorobenzenes and a nitrile. It derives from an acetonitrile.

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