Isoquinoline-5-carboxaldehyde

HCID 7016853CAS 80278-67-7

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Grundinformationen

Standard-SMILES: O=Cc1cccc2cnccc12
InChIKey: ILRSABOCKMOFGW-UHFFFAOYSA-N
Summenformel: C10H7NO
Durchschnittliche Molmasse: 157,17 g/mol
Monoisotopische Masse: 157,05276384

Namen und Bezeichner

Bevorzugter Name: Isoquinoline-5-carboxaldehyde
IUPAC: isoquinoline-5-carbaldehyde
Englischer Name: Isoquinoline-5-carbaldehyde
Summenformel: C10H7NO
Molmasse: 157.17

Namen und Synonyme

Isoquinoline-5-carboxaldehydeRefChem:792315625-362-2isoquinoline-5-carbaldehyde80278-67-75-isoquinolinecarboxaldehydeMFCD03412483SCHEMBL844312DTXSID70426879Isoquinoline-5-carboxaldehyde, 96%AKOS003237555PS-4734

Weitere Namen anzeigen

CHEMBRDG-BB 4301909RARECHEM AK ML 00445-Formyl isoquinoline5-ISOQUINOLINECARBALDEHYDEIsoquinoline-5-carbaldehyde ,98%Isoquinoline-5-carboxaldehyde,97%Isoquinoline-5-carboxaldehyde 96%

I0942EN300-65653Z10213137325-FormylisAM20061807FT-0627512SCHEMBL2006905SCHEMBL29935732

Datenbank-Bezeichner

CAS: 80278-67-7
PubChem CID: 7016853
DTXSID: DTXSID70426879
EC Number: 625-362-2
Nikkaji: J1.885.565H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 30 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 12
Formalladung: 0
Komplexität: 169

Physikochemische Eigenschaften

Schmelzpunkt: 116 · 116-120 °C
Siedepunkt: 331.7 · 331.7±15.0 °C(Predicted)
Dichte: 1.223 · 1.223±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 4.53 · 4.53±0.13(Predicted)
Farbe: White to Light yellow
BRN: 112875 · 112875
InChI: InChI=1S/C10H7NO/c12-7-9-3-1-2-8-6-11-5-4-10(8)9/h1-7H
InChIKey: ILRSABOCKMOFGW-UHFFFAOYSA-N
SMILES: C1C2=C(C(C=O)=CC=C2)C=CN=1
CAS Datenbank: 80278 · 80278-67-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (83%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (83%)

Sicherheitsdaten

wgk: 3
hs_code: 29334900
risk_code: 36/37/38-36-22
hazard_code: Xn
safety_code: 26-36
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2

Chemie und Industrie

Anwendungen

VerwendenDirect conversion of heteroaryl-carboxaldehydes to acetonitriles by treatment with cyanoethylphosphonate followed by samarium(II) iodide reduction.