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1,3-Dihydro-1,3,3-trimethyl-2H-indol-2-ylidenacetaldehyd
Fischer aldehyde · FISCHER'S ALDEHYDE · in-2-yL · NSC 68048 · Zinc00225702 · tribasenaldehyde · Fisher's aldehyde · 2-(1,3,3-TrimethyL
Identifikatoren & physikalische Daten
| CAS No. | 84-83-3 |
|---|---|
| Summenformel | C13H15NO |
| Durchschnittliche Molmasse | 201,26 g/mol |
| Monoisotopische Masse | 201,1153641 g/mol |
| SMILES | CN1C(=CC=O)C(C)(C)c2ccccc21 |
| InChIKey | GCECACVNILMTRD-UHFFFAOYSA-N |
| PubChem CID | 6789 |
| ChEBI | CHEBI:170032 |
| EC No. | 201-565-8 |
| DTXSID | DTXSID7052579 |
| Lokaler Name | 1,3-Dihydro-1,3,3-trimethyl-2H-indol-2-ylidenacetaldehyd |
Chemische & physikalische Eigenschaften
| XLogP | 2,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 20,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 293 |
| Collision Cross Section | 143.2 Ų [M]+ [CCS Type: DTBuffer gas: N2Ionization: APCI+Dataset: TOXCASTSource Identifier: DTXSID7052579] |
| Schmelzpunkt | 112-116 °C (lit.) |
| Siedepunkt | 339.19°C (rough estimate) |
| Dichte | 1.0405 (rough estimate) |
| Brechungsindex | 1.5300 (estimate) |
| Lagerbedingungen | 2-8°C |
| pKa (Säurekonstante) | 0.82±0.40(Predicted) |
| InChI | InChI=1S/C13H15NO/c1-13(2)10-6-4-5-7-11(10)14(3)12(13)8-9-15/h4-9H,1-3H3 |
| InChIKey | GCECACVNILMTRD-UHFFFAOYSA-N |
| SMILES | C(=O)C=C1C(C)(C)C2=C(N1C)C=CC=C2 |
| CAS Datenbank | 84-83-3(CAS DataBase Reference) |
| EPA chemische Informationen | Acetaldehyde, (1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)- (84-83-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (93.2%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, 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 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Acetaldehyde, (1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)- |
| Weitere Sicherheitsinformationen | IMAP assessments - Acetaldehyde, (1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-: Human health tier I assessment |
| Hazard Classes and Categories | Acute Tox. 3 (93.2%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| RTECS-Nr. | AB2812500 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
Reactant for preparation of:• ;Cyanine dyes1• ;Photopolymer holographic recording materials2