1,4-Dihydro-2H-isochinolin-3-on

1,4-dihydro-2H-isoquinolin-3-one

HCID 90469

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Grundinformationen

CAS: 24331-94-0
Standard-SMILES: O=C1Cc2ccccc2CN1
InChIKey: MGZGPQCRWVOGFE-UHFFFAOYSA-N
Summenformel: C9H9NO
Durchschnittliche Molmasse: 147,17 g/mol
Monoisotopische Masse: 147,06841391

Namen und Bezeichner

Bevorzugter Name: 1,4-dihydro-2H-isoquinolin-3-one
IUPAC: 2,4-dihydro-1H-isoquinolin-3-one
Lokaler Name: 1,4-Dihydro-2H-isochinolin-3-on
Englischer Name: 1,4-Dihydro-3(2H)-isoquinolinone
Summenformel: C9H9NO
Molmasse: 147.17

Namen und Synonyme

1,4-Dihydro-2H-isoquinolin-3-oneEINECS 246-174-3DTXSID90179072NSC 134509RefChem:416780DTXCID20101563246-174-31,4-Dihydro-3(2H)-isoquinolinone24331-94-01,4-dihydroisoquinolin-3(2H)-one2,4-dihydro-1H-isoquinolin-3-one1,2,3,4-tetrahydroisoquinolin-3-one

Weitere Namen anzeigen

1,2-Dihydroisoquinoline-3(4H)-one1,4-Dihydroisoquinolin-3(2H)-one - [D94553]

1,2-dihydroisoquinolin-3(4H)-oneMFCD034603549F2N73Z6PH3(2H)-ISOQUINOLINONE, 1,4-DIHYDRO-SCHEMBL89023CHEMBL1210771NSC-134509AB15535

Datenbank-Bezeichner

CAS: 24331-94-0
PubChem CID: 90469
DTXSID: DTXSID90179072
ChEMBL: CHEMBL1210771
UNII: 9F2N73Z6PH
EC Number: 246-174-3
Nikkaji: J28.244H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,7
Polarare Oberfläche (TPSA): 29,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 167

Physikochemische Eigenschaften

Schmelzpunkt: 146 · 146-148 °C
Siedepunkt: 370.6 · 370.6±31.0 °C(Predicted)
Dichte: 1.142 · 1.142±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 16.35 · 16.35±0.20(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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

Aggregated GHS information provided per 2 reports by companies from 2 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.