1-Isoquinolinecarbonitrile (HCID 306057)

Namen und Bezeichner

Bevorzugter Name: 1-Isoquinolinecarbonitrile
IUPAC: isoquinoline-1-carbonitrile
Englischer Name: 1-Isoquinolinecarbonitrile
Summenformel: C10H6N2
Molmasse: 154.17

Namen und Synonyme

1-IsoquinolinecarbonitrileRefChem:433383627-280-2isoquinoline-1-carbonitrile1198-30-71-CyanoisoquinolineIsoquinaldonitrileMFCD00134166isoquinolinecarbonitrileY94LJ44YSDUNII-Y94LJ44YSDNSC 203335

Weitere Namen anzeigen

1-IsoquinoLTIMTEC-BB SBB002487ISOQUINOLIN-4-YLAMINE1-Cyanoisoquinoline98%1-Cyanoisoquinoline 98%soquinoline-1-carbonitrile

NSC-203335isoquinaldinic nitrile1-cyano-isoquinolineNSC203335Maybridge1_0021141-isoquinoline carbonitrileBIDD:GT0021SCHEMBL251028

Datenbank-Bezeichner

CAS: 1198-30-7
PubChem CID: 306057
DTXSID: DTXSID20308378
UNII: Y94LJ44YSD
EC Number: 627-280-2
Nikkaji: J100.139F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
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: 90 · 90-92 °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: -0.48 · -0.48±0.30(Predicted)
Wasserlöslichkeit: Insoluble in water.
BRN: 119104 · 119104
InChI: InChI=1S/C10H6N2/c11-7-10-9-4-2-1-3-8(9)5-6-12-10/h1-6H
InChIKey: HJHXYSBRTVFEDD-UHFFFAOYSA-N
SMILES: C1(C#N)C2=C(C=CC=C2)C=CN=1
CAS Datenbank: 1198 · 1198-30-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (91.3%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (95.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (95.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (91.3%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (95.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 46 reports by companies from 5 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.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (91.3%)；Skin Irrit. 2 (95.7%)；Eye Irrit. 2 (95.7%)；Acute Tox. 4 (91.3%)；STOT SE 3 (95.7%)

Sicherheitsdaten

wgk: 3
ridadr: 3276
hs_code: 2933499090
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
hazard_note: Irritant
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

Verwenden1-Isoquinolinecarbonitrile may be used as starting reagent in the syntheses of imidazo[5,1-a]isoquinolines.

Darstellung · 1 Eintrag

synthetischePhosphoryl chloride (0.54 g, 3.5 mmol) in chloroform (5 mL) was added dropwise to a solution of the requisite carbaldoxime (0.2 g, 1.2 mmol) in chloroform (10 mL) under ice-cooling. The mixture was heated under reflux for 4 h, treated with iced water, and the resulting precipitate was filtered off. The filtrate was basified with 28% ammonia and then extracted with chloroform to give 1-cyanoisoquinoline 1440; yield 0.17 g (95%).