HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 79587Erstellt: 26. Oktober 2026
4-Cyanphenylessigsure
2-(4-CYANOPHENYL)ACETIC ACID · 4-Cyanophenylacetic acid · 4-Cyanobenzeneacetic acid · 4-Cyanophenylacetic acid 97% · Benzeneacetic acid, 4-cyano- · 4-Cyanophenylacetic acid ,98% · 2-(4-cyanophenyl)ethanoic acid · 4-Cyanophenylacetic Acid(WX610399)
https://huagongshe.com/de/chemical/79587
Identifikatoren & physikalische Daten
| CAS No. | 5462-71-5 |
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| Summenformel | C9H7NO2 |
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| Durchschnittliche Molmasse | 161,16 g/mol |
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| Monoisotopische Masse | 161,04767846 g/mol |
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| SMILES | N#Cc1ccc(CC(=O)O)cc1 |
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| InChIKey | WEBXRQONNWEETE-UHFFFAOYSA-N |
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| PubChem CID | 79587 |
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| EC No. | 226-753-7 |
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| DTXSID | DTXSID00203054 |
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| Lokaler Name | 4-Cyanphenylessigsure |
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Chemische & physikalische Eigenschaften
| XLogP | 1,3 |
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| Polarare Oberfläche (TPSA) | 61,1 |
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| H-Brücken-Donoren | 1 |
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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 | 208 |
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| Schmelzpunkt | 150-154 °C(lit.) |
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| Siedepunkt | 355.2±25.0 °C(Predicted) |
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| Dichte | 1.26±0.1 g/cm3(Predicted) |
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| Lagerbedingungen | Sealed in dry,Room Temperature |
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| Löslichkeit | Soluble in CHCl3, THF, dioxane. |
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| pKa (Säurekonstante) | 3.93±0.10(Predicted) |
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| Aggregatzustand | Powder |
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| Farbe | White to pale brown |
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| InChI | InChI=1S/C9H7NO2/c10-6-8-3-1-7(2-4-8)5-9(11)12/h1-4H,5H2,(H,11,12) |
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| InChIKey | WEBXRQONNWEETE-UHFFFAOYSA-N |
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| SMILES | C1(CC(O)=O)=CC=C(C#N)C=C1 |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 75 reports by companies from 5 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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| UN-Transportnummer | UN3439 |
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| Zollcode | 29269090 |
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| R-Sätze (R) | 22-36/38 |
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| Gefahrensymbole | Xn |
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| Sicherheitshinweise (S) | 26 |
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| Gefahrenklasse | 6.1Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2 |
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| Verpackungsgruppe | III |
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| Lagerklasse | 11 - Combustible Solids |
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Anwendungen & Verwendung
Verwenden
4-Cyanophenylacetic acid can be used as a nitrile precursor to synthesize 1,2,4,5-tetrazines by reacting with aliphatic nitriles and hydrazine in the presence of Lewis acid metal catalysts.It can also be used as a reactant to prepare: 4-pyrrolo[1,2-a]quinoxalin-4-ylbenzonitrile by copper-catalyzed reaction with 1-(2-aminoaryl)pyrrole in the presence of 2,2′-bipyridyl as the ligand.4-(1,2-Diphenyl-1H-imidazol-4-yl)benzonitrile by one-pot three-component reaction with N-phenylbenzamidine and nitromethane via activation of C-H and N-H bonds.4-Cyano-N,N-di-2-propen-1-ylbenzeneacetamide by reacting with diallylamine.
