HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
1-Methylpyrrol-2-carbaldehyd
1-METHYL-1H-PYRROLE-2-CARBALDEHYDE · 1-Methyl-1H-pyrrole-2-carboxaldehyde · 2-FORMYL-1-METHYLPYRROLE · 1-METHYLPYRROLE-2-CARBOXALDEHYDE · N-METHYL-2-PYRROLECARBOXALDEHYDE · N-Methyl-2-formylpyrrole · AURORA KA-4242 · AKOS BBS-00003211
Identifikatoren & physikalische Daten
| CAS No. | 1192-58-1 |
|---|---|
| Summenformel | C6H7NO |
| Durchschnittliche Molmasse | 109,13 g/mol |
| Monoisotopische Masse | 109,05276384 g/mol |
| SMILES | Cn1cccc1C=O |
| InChIKey | OUKQTRFCDKSEPL-UHFFFAOYSA-N |
| PubChem CID | 14504 |
| ChEMBL | CHEMBL2229659 |
| ChEBI | CHEBI:193607 |
| EC No. | 214-755-0 |
| DTXSID | DTXSID20152338 |
| Lokaler Name | 1-Methylpyrrol-2-carbaldehyd |
Chemische & physikalische Eigenschaften
| XLogP | 0,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 22 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 92,5 |
| SpringerMaterials Properties | Chemical shift |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 1.012-1.0181.016 g/mL at 25 °C (lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | Soluble in waterSoluble (in ethanol)Chloroform, Methanol |
| Siedepunkt | 87.00 to 90.00 °C. @ 22.00 mm Hg192-194º87-90 °C/22 mmHg (lit.) |
| Brechungsindex | 1.558-1.564n20/D 1.560 |
| Physical Description | Clear orange to dark red liquidroasted nutty aroma |
| FEMA | 4332 | 1-METHYL-1H-PYRROLE-2-CARBOXALDEHYDE |
| Flammpunkt | 162 °F |
| Lagerbedingungen | 2-8°C |
| pKa (Säurekonstante) | -6.88±0.70(Predicted) |
| Aggregatzustand | Liquid |
| Farbe | Clear |
| Geruch | roasted nutty |
| JECFA Number | 2152 |
| BRN | 107811 |
| InChI | 1S/C6H7NO/c1-7-4-2-3-6(7)5-8/h2-5H,1H3 |
| InChIKey | OUKQTRFCDKSEPL-UHFFFAOYSA-N |
| SMILES | [H]C(=O)c1cccn1C |
| LogP (Verteilungskoeffizient) | 0.63 |
| CAS Datenbank | 1192-58-1(CAS DataBase Reference) |
| NIST chemische Informationen | 1H-Pyrrole-2-carboxaldehyde, 1-methyl-(1192-58-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 67.2% (90 of 134) of all reports.WarningH315 (32.8%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 134 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 1H-Pyrrole-2-carboxaldehyde, 1-methyl-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012) |
| Hazard Classes and Categories | Skin Irrit. 2 (32.8%) |
| F | 8-10-23 |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29339990 |
| RTECS-Nr. | UX9350000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36-36/37/39 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
N-Methyl-2-pyrrolecarboxaldehyde was used to prepare 3-(1-methyl-1H-pyrrol-2-yl)propanoic acid.