α,o-Toluoldicarbonitril

2-Cyanobenzeneacetonitrile

HCID 77368

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Grundinformationen

CAS: 3759-28-2
Standard-SMILES: N#CCc1ccccc1C#N
InChIKey: GKHSEDFDYXZGCG-UHFFFAOYSA-N
Summenformel: C9H6N2
Durchschnittliche Molmasse: 142,16 g/mol
Monoisotopische Masse: 142,05309819

Namen und Bezeichner

Bevorzugter Name: 2-Cyanobenzeneacetonitrile
IUPAC: 2-(cyanomethyl)benzonitrile
Lokaler Name: α,o-Toluoldicarbonitril
Englischer Name: HOMOPHTHALONITRILE
Summenformel: C9H6N2
Molmasse: 142.16

Namen und Synonyme

3759-28-22-Cyanobenzeneacetonitrileo-Tolunitrile, alpha-cyano-DTXSID80191026RefChem:1062900DTXCID90113517223-167-32-(Cyanomethyl)benzonitrile2-Cyanophenylacetonitrile2-Cyanobenzyl cyanideHomophthalonitrilealpha-Cyano-o-tolunitrile

Weitere Namen anzeigen

A-CYANO-O-TOLUNITRILEà-cyano-o-tolunitrileα-cyano-o-tolunitrilealpha,2-Dicyanotoluenealpha-cyano-o-tolunitril

o-Cyanobenzyl cyanideBenzeneacetonitrile, 2-cyano-MFCD00001895(o-Cyanophenyl)acetonitrileo-Tolunitrile, .alpha.-cyano-EINECS 223-167-3alpha-cyanotolunitrile.alpha.-Cyano-o-tolunitrile

Datenbank-Bezeichner

CAS: 3759-28-2
PubChem CID: 77368
DTXSID: DTXSID80191026
ChEMBL: CHEMBL2334121
UNII: F6SM8D2YZJ
EC Number: 223-167-3
Nikkaji: J126.347A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 47,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 214

Physikochemische Eigenschaften

Schmelzpunkt: 76 °C · 76 °C
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: Powder and/or Chunks
Farbe: Beige to brown
BRN: 1940497 · 1940497
InChI: 1S/C9H6N2/c10-6-5-8-3-1-2-4-9(8)7-11/h1-4H,5H2
InChIKey: GKHSEDFDYXZGCG-UHFFFAOYSA-N
SMILES: N#CCc1ccccc1C#N
CAS Datenbank: 3759 · 3759-28-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (97.9%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (97.9%)

Sicherheitsdaten

wgk: 3
ridadr: 3276
hs_code: 29269090
RTECS-Nr.: XV0930000
risk_code: 20/21/22
Toxizität: mouse,LD,intraperitoneal,> 500mg/kg (500mg/kg),"Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 5, Pg. 286, 1953.
hazard_code: Xn,T
hazard_note: Toxic
safety_code: 26-27-28-36/37/39
hazard_class: 6.1
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral