3-Isoquinolinecarbonitrile

HCID 5076808

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Grundinformationen

CAS: 26947-41-1
Standard-SMILES: N#Cc1cc2ccccc2cn1
InChIKey: GXXBVBVNGMCFIU-UHFFFAOYSA-N
Summenformel: C10H6N2
Durchschnittliche Molmasse: 154,17 g/mol
Monoisotopische Masse: 154,05309819

Überblick

3-Isoquinolinecarbonitrile is a member of isoquinolines.

Namen und Bezeichner

Bevorzugter Name: 3-Isoquinolinecarbonitrile
IUPAC: isoquinoline-3-carbonitrile
Englischer Name: 3-Isoquinolinecarbonitrile
Summenformel: C10H6N2
Molmasse: 154.17

Namen und Synonyme

3-Isoquinolinecarbonitrile26947-41-1DTXSID10408098RefChem:94504DTXCID80358950620-659-3GXXBVBVNGMCFIU-UHFFFAOYSA-Nisoquinoline-3-carbonitrile3-CyanoisoquinolineMFCD000751363-cyano-isoquinoline3-Isoquinolinecarbonitrile, 99%

Weitere Namen anzeigen

3-Isoquinolinecarbonitrile 98%Isoquinoline-3-carbonitrile,99%3-Isoquinolinecarbonitrile ISO 9001：2015 REACH

CHEBI:194843AKOS005206756AC-7699SY062299CS-00439543-Isoquinolinecar3-Isoquinolinecarbonitrile (6CI,8CI,9CI)FT-0627509

Datenbank-Bezeichner

CAS: 26947-41-1
PubChem CID: 5076808
DTXSID: DTXSID10408098
ChEBI: CHEBI:194843
EC Number: 620-659-3
Nikkaji: J1.467.094G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
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

Physikochemische Eigenschaften

Schmelzpunkt: 126 · 126-128 °C (lit.)
Siedepunkt: 348.9 · 348.9±15.0 °C(Predicted)
Dichte: 1.21 · 1.21±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 0.57 · 0.57±0.30(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: White to yellow
Wasserlöslichkeit: Insoluble in water.
BRN: 114887 · 114887
InChI: 1S/C10H6N2/c11-6-10-5-8-3-1-2-4-9(8)7-12-10/h1-5,7H
InChIKey: GXXBVBVNGMCFIU-UHFFFAOYSA-N
SMILES: N#Cc1cc2ccccc2cn1
CAS Datenbank: 26947 · 26947-41-1(CAS DataBase Reference)

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 43 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
ridadr: 3439
hs_code: 29334900
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 26-37/39
hazard_class: 6.1
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden3-Isoquinolinecarbonitrile was employed as analytical standard to study the thermal degradation of 2-chlorobenzylidenemalononitrile (CS riot control agent) at elevated temperatures.