HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 104682Erstellt: 27. Oktober 2026
3-Ethinylanilin
3-ETHYNYLANILINE · 3-AMINOPHENYLACETYLENE · 3-EthynylbenzaMine · 3-ETHYNYL-PHENYLAMINE · M-AMINOPHENYL ACETYLENE · SOLI-006 · 3-Ethynyl · Erlotinib-8
https://huagongshe.com/de/chemical/104682
Identifikatoren & physikalische Daten
| CAS No. | 54060-30-9 |
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| Summenformel | C8H7N |
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| Durchschnittliche Molmasse | 117,15 g/mol |
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| Monoisotopische Masse | 117,05784922 g/mol |
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| SMILES | C#Cc1cccc(N)c1 |
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| InChIKey | NNKQLUVBPJEUOR-UHFFFAOYSA-N |
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| PubChem CID | 104682 |
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| ChEMBL | CHEMBL4212090 |
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| EC No. | 258-944-6 |
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| DTXSID | DTXSID30885746 |
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| Lokaler Name | 3-Ethinylanilin |
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Chemische & physikalische Eigenschaften
| XLogP | 1,3 |
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| Polarare Oberfläche (TPSA) | 26 |
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| H-Brücken-Donoren | 1 |
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| H-Brücken-Akzeptoren | 1 |
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| Frei drehbare Bindungen | 1 |
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| Schwere Atome | 9 |
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| Formalladung | 0 |
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| Komplexität | 131 |
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| Schmelzpunkt | 27°C |
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| Siedepunkt | 92-93 °C (2 mmHg) |
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| Dichte | 1.04 |
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| Brechungsindex | 1.614-1.616 |
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| Flammpunkt | 138 °F |
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| Lagerbedingungen | 2-8°C |
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| Löslichkeit | Acetonitrile (Slightly), Chloroform (Slightly), DMSO (Slightly)Insoluble in water. |
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| pKa (Säurekonstante) | 3.67±0.10(Predicted) |
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| Aggregatzustand | Liquid |
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| Wichte | 1.12 |
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| Farbe | Clear yellow to brown |
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| BRN | 2935417 |
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| Stabilität | Light Sensitive |
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| InChI | 1S/C8H7N/c1-2-7-4-3-5-8(9)6-7/h1,3-6H,9H2 |
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| InChIKey | NNKQLUVBPJEUOR-UHFFFAOYSA-N |
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| SMILES | Nc1cccc(c1)C#C |
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| CAS Datenbank | 54060-30-9(CAS DataBase Reference) |
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| NIST chemische Informationen | M-aminophenylacetylene(54060-30-9) |
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| EPA chemische Informationen | Benzenamine, 3-ethynyl- (54060-30-9) |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH226 (82.7%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 52 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
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| Hazard Classes and Categories | Flam. Liq. 3 (82.7%) |
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| Wassergefährdungsklasse (WGK) | 3 |
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| TSCA-Inventar-Status | TSCA listed |
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| UN-Transportnummer | UN 1993 3/PG 3 |
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| Zollcode | 29214990 |
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| R-Sätze (R) | 36/37/38 |
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| Gefahrensymbole | Xi,F |
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| Sicherheitshinweise (S) | 26-36-37/39-36/37 |
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| Gefahrenklasse | 3Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3 |
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| Verpackungsgruppe | Ⅲ |
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| Lagerklasse | 3 - Flammable liquids |
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