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HCID 78382Erstellt: 27. Oktober 2026
2-Amino-4,5,6,7-tetrahydrobenzo[b]thiophen-3-carbonitril
AKOS 92450 · AKOS B000460 · AKOS BBB/010 · AURORA 23331 · AKOS MSC-0410 · ASISCHEM N16411 · AKOS BBS-00007325 · ZERENEX E/4047691
https://huagongshe.com/de/chemical/78382
Identifikatoren & physikalische Daten
| CAS No. | 4651-91-6 |
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| Summenformel | C9H10N2S |
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| Durchschnittliche Molmasse | 178,26 g/mol |
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| Monoisotopische Masse | 178,05646932 g/mol |
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| SMILES | N#Cc1c(N)sc2c1CCCC2 |
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| InChIKey | ADHVMGAFAKSNOM-UHFFFAOYSA-N |
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| PubChem CID | 78382 |
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| ChEMBL | CHEMBL1632047 |
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| EC No. | 225-085-3 |
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| DTXSID | DTXSID30196864 |
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| Lokaler Name | 2-Amino-4,5,6,7-tetrahydrobenzo[b]thiophen-3-carbonitril |
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Chemische & physikalische Eigenschaften
| XLogP | 2,8 |
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| Polarare Oberfläche (TPSA) | 78,1 |
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| H-Brücken-Donoren | 1 |
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| H-Brücken-Akzeptoren | 3 |
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| Frei drehbare Bindungen | 0 |
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| Schwere Atome | 12 |
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| Formalladung | 0 |
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| Komplexität | 220 |
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| Schmelzpunkt | 151-153°C |
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| Siedepunkt | 398.1±42.0 °C(Predicted) |
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| Dichte | 1.27±0.1 g/cm3(Predicted) |
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| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
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| pKa (Säurekonstante) | 0.34±0.20(Predicted) |
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| InChI | InChI=1S/C9H10N2S/c10-5-7-6-3-1-2-4-8(6)12-9(7)11/h1-4,11H2 |
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| InChIKey | ADHVMGAFAKSNOM-UHFFFAOYSA-N |
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| SMILES | C12CCCCC=1C(C#N)=C(N)S2 |
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| CAS Datenbank | 4651-91-6(CAS DataBase Reference) |
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Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (20%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 10 reports by companies from 7 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. 3 (20%) |
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| UN-Transportnummer | 3439 |
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| Zollcode | 29349990 |
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| R-Sätze (R) | 20/21/22-36/37/38 |
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| Gefahrensymbole | Xi |
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| Sicherheitshinweise (S) | 26-36/37/39 |
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| Gefahrenklasse | IRRITANT |
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![Molekülstruktur von 2-Amino-4,5,6,7-tetrahydrobenzo[b]thiophen-3-carbonitril](/img/chemical/78382.png)