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HCID 150896Erstellt: 26. Oktober 2026
3,4-dihydroisoquinolin-1(2H)-one
3,4-DIHYDROISOQUINOLIN-1(2H)-ONE · CHEMPACIFIC 43808 · 3,4-dihydroisoquinolin-1-ol · Isocarbostyril, 3,4-dihydro- · 3,4-Dihydro-1-isoquinolinone · 3,4-Dihydro-1(2H)-isoquinolone · 4-Dihydro-2H-isoquinolin-1-one · 3,4-DIHYDRO-1(2H)-ISOQUINOLINONE
https://huagongshe.com/de/chemical/150896
Identifikatoren & physikalische Daten
| CAS No. | 1196-38-9 |
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| Summenformel | C9H9NO |
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| Durchschnittliche Molmasse | 147,17 g/mol |
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| Monoisotopische Masse | 147,06841391 g/mol |
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| SMILES | O=C1NCCc2ccccc21 |
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| InChIKey | YWPMKTWUFVOFPL-UHFFFAOYSA-N |
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| PubChem CID | 150896 |
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| ChEMBL | CHEMBL1688212 |
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| EC No. | 818-113-6 |
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| DTXSID | DTXSID40152517 |
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Chemische & physikalische Eigenschaften
| XLogP | 1,2 |
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| Polarare Oberfläche (TPSA) | 29,1 |
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| H-Brücken-Donoren | 1 |
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| H-Brücken-Akzeptoren | 1 |
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| Frei drehbare Bindungen | 0 |
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| Schwere Atome | 11 |
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| Formalladung | 0 |
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| Komplexität | 167 |
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| Schmelzpunkt | 166 °C |
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| Siedepunkt | 138-143 °C(Press: 0.3 Torr) |
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| Dichte | 1.142 |
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| Brechungsindex | 1.564 |
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| Lagerbedingungen | 2-8°C |
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| Aggregatzustand | solid |
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| pKa (Säurekonstante) | 14.56±0.20(Predicted) |
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| Farbe | Yellow |
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| InChI | InChI=1S/C9H9NO/c11-9-8-4-2-1-3-7(8)5-6-10-9/h1-4H,5-6H2,(H,10,11) |
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| InChIKey | YWPMKTWUFVOFPL-UHFFFAOYSA-N |
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| SMILES | C1(=O)C2=C(C=CC=C2)CCN1 |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (75%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P273, 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Hazard Classes and Categories | Acute Tox. 4 (75%) |
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| Zollcode | 2933499090 |
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