4-(Chlormethyl)benzonitril

4-(Chloromethyl)benzonitrile

HCID 70127CAS 874-86-2

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Grundinformationen

Standard-SMILES: N#Cc1ccc(CCl)cc1
InChIKey: LOQLDQJTSMKBJU-UHFFFAOYSA-N
Summenformel: C8H6ClN
Durchschnittliche Molmasse: 151,59 g/mol
Monoisotopische Masse: 151,0188769

Namen und Bezeichner

Bevorzugter Name: 4-(Chloromethyl)benzonitrile
IUPAC: 4-(chloromethyl)benzonitrile
Lokaler Name: 4-(Chlormethyl)benzonitril
Englischer Name: 4-(Chloromethyl)tolunitrile
Summenformel: C8H6ClN
Molmasse: 151.59

Namen und Synonyme

4-(Chloromethyl)benzonitrile874-86-24-Cyanobenzyl Chloridep-Cyanobenzyl chlorideNSC 6307CCRIS 5103EINECS 212-869-5NSC 44855DTXSID20236329RefChem:515662DTXCID70158820212-869-5

Weitere Namen anzeigen

α-Chloro-p-tolunitrileThe cyano benzyl chlorideAKOS B030136p-CyanobenzylchloridLetrozole Impurity 36à-chloro-p-tolunitrileChloroMethyl)benzonitril

4-(Chloromethyl)tolunitrile4-Chloromethylbenzonitrile4-Chloromethyl-benzonitrileBenzonitrile, 4-(chloromethyl)-3-CyanobenzylchlorideMFCD000197614-(chloromethyl)benzenecarbonitrileNSC-6307

Datenbank-Bezeichner

CAS: 874-86-2
PubChem CID: 70127
DTXSID: DTXSID20236329
UNII: ES52GBM5WR
EC Number: 212-869-5
Nikkaji: J180.818D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 23,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 139

Physikochemische Eigenschaften

Schmelzpunkt: 77 °C · 77 °C
Siedepunkt: 263 °C · 263 °C
Dichte: 1.18 · 1.18±0.1 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Löslichkeit: soluble in Methanol
Aggregatzustand: Crystalline Powder
Farbe: Off-white to pale yellow
BRN: 742357 · 742357
InChI: InChI=1S/C8H6ClN/c9-5-7-1-3-8(6-10)4-2-7/h1-4H,5H2
InChIKey: LOQLDQJTSMKBJU-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(CCl)C=C1
CAS Datenbank: 874 · 874-86-2(CAS DataBase Reference)
NIST chemische Informationen: 4 · 4-(CH2Cl)-C6H4-CN(874-86-2)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.