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HCID 29482Erstellt: 25. Oktober 2026
3,5-Dimethoxybenzonitril
Benzonitrile, 3,5-dimethoxy- · 35.1 · TIMTEC-BB SBB008557 · 3,5-Dimethoxybenzoni · 3,5-DIMETHOXYBENZONITRILE · 3,5-dimethoxy-benzonitril · 1-Cyano-3,5-dimethoxybenzene · 3,5-diMethoxybenzene nitrile
https://huagongshe.com/de/chemical/29482
Identifikatoren & physikalische Daten
| CAS No. | 19179-31-8 |
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| Summenformel | C9H9NO2 |
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| Durchschnittliche Molmasse | 163,17 g/mol |
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| Monoisotopische Masse | 163,06332853 g/mol |
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| SMILES | COc1cc(C#N)cc(OC)c1 |
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| InChIKey | NVTHWSJNXVDIKR-UHFFFAOYSA-N |
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| PubChem CID | 29482 |
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| EC No. | 242-858-0 |
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| DTXSID | DTXSID40172710 |
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| Lokaler Name | 3,5-Dimethoxybenzonitril |
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Chemische & physikalische Eigenschaften
| XLogP | 1,6 |
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| Polarare Oberfläche (TPSA) | 42,3 |
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| H-Brücken-Donoren | 0 |
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| H-Brücken-Akzeptoren | 3 |
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| Frei drehbare Bindungen | 2 |
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| Schwere Atome | 12 |
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| Formalladung | 0 |
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| Komplexität | 172 |
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| Schmelzpunkt | 87-89 °C(lit.) |
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| Siedepunkt | 290.25°C (rough estimate) |
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| Dichte | 1.2021 (rough estimate) |
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| Brechungsindex | 1.5300 (estimate) |
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| Lagerbedingungen | Sealed in dry,Room Temperature |
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| Aggregatzustand | powder |
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| InChI | InChI=1S/C9H9NO2/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-5H,1-2H3 |
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| InChIKey | NVTHWSJNXVDIKR-UHFFFAOYSA-N |
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| SMILES | C(#N)C1=CC(OC)=CC(OC)=C1 |
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| CAS Datenbank | 19179-31-8(CAS DataBase Reference) |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, 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 44 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 (97.7%) |
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| Wassergefährdungsklasse (WGK) | 3 |
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| UN-Transportnummer | 3276 |
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| Zollcode | 29269090 |
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| RTECS-Nr. | DI4355800 |
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| R-Sätze (R) | 20/21/22-36/37/38 |
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| Toxizität | mouse,LD50,intraperitoneal,1gm/kg (1000mg/kg),Farmaco, Edizione Scientifica. Vol. 41, Pg. 41, 1986. |
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| Gefahrensymbole | Xn,Xi |
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| Sicherheitshinweise (S) | 26-36-36/37 |
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| Gefahrenklasse | 6.1Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
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| Verpackungsgruppe | III |
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| Lagerklasse | 11 - Combustible Solids |
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