HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Hexyloxyanilin
4-HEXYLOXYANILINE · AKOS BBB/081 · p-Hexyloxyaniline · 4-N-HEXYLOXYANILINE · (p-hexyloxy)-anilin · TIMTEC-BB SBB007956 · 4-HEXYLOXYANILINE 99% · 4-Hexyloxyaniline,99%
Identifikatoren & physikalische Daten
| CAS No. | 39905-57-2 |
|---|---|
| Summenformel | C12H19NO |
| Durchschnittliche Molmasse | 193,28 g/mol |
| Monoisotopische Masse | 193,14666423 g/mol |
| SMILES | CCCCCCOc1ccc(N)cc1 |
| InChIKey | DJRKHTCUXRGYEU-UHFFFAOYSA-N |
| PubChem CID | 38360 |
| ChEMBL | CHEMBL3183372 |
| ChEBI | CHEBI:192660 |
| EC No. | 254-696-8 |
| DTXSID | DTXSID4022288 |
| Lokaler Name | 4-Hexyloxyanilin |
Chemische & physikalische Eigenschaften
| XLogP | 3,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 35,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 6 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 130 |
| Stoffklassen | Nitrogen Compounds -> Amines, Aromatic |
| Physical Description | Off-white powder[Sigma-Aldrich MSDS] |
| Collision Cross Section | 167.4 Ų [M+H]+ [CCS Type: DTBuffer gas: N2Ionization: ESI+Dataset: TOXCASTSource Identifier: DTXSID4022288] |
| Schmelzpunkt | 43-45 °C(lit.) |
| Siedepunkt | 155-158 °C5 mm Hg(lit.) |
| Dichte | 0.9854 (rough estimate) |
| Brechungsindex | 1.4596 (estimate) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Storage temp. 2-8°C |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 5.26±0.10(Predicted) |
| Farbe | White to brown |
| InChI | 1S/C12H19NO/c1-2-3-4-5-10-14-12-8-6-11(13)7-9-12/h6-9H,2-5,10,13H2,1H3 |
| InChIKey | DJRKHTCUXRGYEU-UHFFFAOYSA-N |
| SMILES | CCCCCCOc1ccc(N)cc1 |
| CAS Datenbank | 39905-57-2(CAS DataBase Reference) |
| EPA chemische Informationen | Benzenamine, 4-(hexyloxy)- (39905-57-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Gefahrenübersicht | An irritantMay induce methemoglobinemiaToxic by ingestion[Sigma-Aldrich MSDS] |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Unerwünschte Wirkungen | Methemoglobinemia - The presence of increased methemoglobin in the bloodthe compound is classified as secondary toxic effect |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 2811 |
| Zollcode | 29221990 |
| RTECS-Nr. | BY2308000 |
| R-Sätze (R) | 20/21/22-36/37/38 |
| Toxizität | mouse,LD50,oral,500mg/kg (500mg/kg),Journal of Pharmacology and Experimental Therapeutics. Vol. 89, Pg. 153, 1947. |
| Gefahrensymbole | Xn,Xi |
| Sicherheitshinweise (S) | 26-28-36/37/39-45 |
| Gefahrenklasse | 6.1(b)Acute Tox. 4 OralAquatic Acute 1Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-(Hexyloxy)aniline was used in the synthesis of 4-hydroxy-4′-hexyloxyazobenzene.