CAS 34846-64-5 3-Quinolinecarbonitrile (HCID 93177)

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Grundinformationen

CAS: 34846-64-5
Standard-SMILES: N#Cc1cnc2ccccc2c1
InChIKey: QZZYYBQGTSGDPP-UHFFFAOYSA-N
Summenformel: C10H6N2
Durchschnittliche Molmasse: 154,17 g/mol
Monoisotopische Masse: 154,05309819

Namen und Bezeichner

Bevorzugter Name: 3-Quinolinecarbonitrile
IUPAC: quinoline-3-carbonitrile
Lokaler Name: Chinolin-3-carbonitril
Englischer Name: 3-Cyanoquinoline
Summenformel: C10H6N2
Molmasse: 154.17

Namen und Synonyme

3-QuinolinecarbonitrileQuinoline-3-carbonitrile3-CyanoquinolineQuinolin-3-carbonitrileEINECS 252-248-6NSC 44644DTXSID70188400RefChem:95416DTXCID60110891252-248-6QZZYYBQGTSGDPP-UHFFFAOYSA-N34846-64-5

Weitere Namen anzeigen

3-QuinoLinecarbonitriL3-cyano quinolone3-CYANO-QUINOLINE3-Quinolinecarbonitrile 98%3-Quinolinecarbonitrile ,98%bis(2-methyl-4-nitrophenyl)diazene3-Cyanoquinoline ISO 9001：2015 REACH

MFCD00006766Quinoline-3-nitrileNSC44644NSC-446446GHZ8PDL63SCHEMBL63442CHEMBL4524183BDBM50526481

Datenbank-Bezeichner

CAS: 34846-64-5
PubChem CID: 93177
DTXSID: DTXSID70188400
ChEMBL: CHEMBL4524183
UNII: 6GHZ8PDL63
EC Number: 252-248-6

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 36,7 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 0
Schwere Atome: 12
Formalladung: 0
Komplexität: 203

Experimentelle und physikochemische Eigenschaften

LogP1.57

Physikochemische Eigenschaften

Schmelzpunkt: 108 · 108-110 °C (lit.)
Siedepunkt: 323.7 · 323.7±15.0 °C(Predicted)
Dichte: 1.21 · 1.21±0.1 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
pka: 1.72 · 1.72±0.11(Predicted)
Aggregatzustand: powder
Farbe: White to off-white
InChI: InChI=1S/C10H6N2/c11-6-8-5-9-3-1-2-4-10(9)12-7-8/h1-5,7H
InChIKey: QZZYYBQGTSGDPP-UHFFFAOYSA-N
SMILES: N1C2C(=CC=CC=2)C=C(C#N)C=1
CAS Datenbank: 34846 · 34846-64-5(CAS DataBase Reference)
NIST chemische Informationen: 3 · 3-Quinolinecarbonitrile(34846-64-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (100%): 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 2933499090
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3