HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 28504Erstellt: 26. Oktober 2026
3-Formyl-1H-indole-5-carbonitrile
3-Formyl-1H< · RARECHEM AH BS 0094 · 5-CYANOINDOLE-3-ALDEHYDE · 3-Formyl-5-cyano-1H-indole · 3-formylindole-5-carbonitrile · 3-formyl-indole-5-carbonitril · 5-CYANOINDOLE-3-CARBOXALDEHYDE · 5-CYANOINDOLE-3-CARBOXYALDEHYDE
https://huagongshe.com/de/chemical/28504
Identifikatoren & physikalische Daten
| CAS No. | 17380-18-6 |
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| Summenformel | C10H6N2O |
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| Durchschnittliche Molmasse | 170,17 g/mol |
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| Monoisotopische Masse | 170,04801281 g/mol |
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| SMILES | N#Cc1ccc2[nH]cc(C=O)c2c1 |
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| InChIKey | NVBCFOQYDFKXJJ-UHFFFAOYSA-N |
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| PubChem CID | 28504 |
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| EC No. | 626-842-4 |
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| DTXSID | DTXSID00169661 |
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Chemische & physikalische Eigenschaften
| XLogP | 1,4 |
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| Polarare Oberfläche (TPSA) | 56,7 |
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| H-Brücken-Donoren | 1 |
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| H-Brücken-Akzeptoren | 2 |
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| Frei drehbare Bindungen | 1 |
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| Schwere Atome | 13 |
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| Formalladung | 0 |
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| Komplexität | 255 |
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| Schmelzpunkt | 248-253 °C |
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| Siedepunkt | 429.6±25.0 °C(Predicted) |
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| Dichte | 1.33±0.1 g/cm3(Predicted) |
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| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
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| Aggregatzustand | Solid |
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| pKa (Säurekonstante) | 14.12±0.30(Predicted) |
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| InChI | 1S/C10H6N2O/c11-4-7-1-2-10-9(3-7)8(6-13)5-12-10/h1-3,5-6,12H |
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| InChIKey | NVBCFOQYDFKXJJ-UHFFFAOYSA-N |
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| SMILES | O=Cc1c[nH]c2ccc(cc12)C#N |
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| CAS Datenbank | 17380-18-6(CAS DataBase Reference) |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 3 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 (100%) |
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| Wassergefährdungsklasse (WGK) | 3 |
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| Zollcode | 2933998090 |
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| R-Sätze (R) | 20/21/22-36/37/38-43 |
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| Gefahrensymbole | Xi,Xn |
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| hazard_note | Irritant |
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| Sicherheitshinweise (S) | 26-36/37 |
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| Lagerklasse | 13 - Non Combustible Solids |
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| Gefahrenklasse | Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3 |
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Anwendungen & Verwendung
Verwenden
• ;Reactant for synthesis of tryptophan dioxygenase inhibitors as potential anticancer immunomodulators1• ;Reactant for enantioselective preparation of antifungal agents2• ;Reactant for synthesis of indole- and 7-azaindole-1,3-dicarboxamide hydroxyethylamine inhibitors of BACE-13• ;Reactant for preparation of indolyl alkenes from microwave-enhanced Knoevenagel condensation as antibacterial agents4• ;Reactant for preparation of indolecarboxamide derivatives as antitumor agents5• ;Reactant for synthesis of a selective serotonin reuptake inhibitor6
