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1-Methylpyrrol
1-methyl-1h-pyrrole · N-METHYLPYRROLE · METHYLPYRROLE · 1-METHYLPYRROLE · N-Methylpyrrol · Pyrrole, 1-methyl- · 1H-pyrrole,1-methyl- · 1-Methylpyrrol
Identifikatoren & physikalische Daten
| CAS No. | 27417-39-6 |
|---|---|
| Summenformel | C5H7N |
| Durchschnittliche Molmasse | 81,12 g/mol |
| Monoisotopische Masse | 81,05784922 g/mol |
| SMILES | Cn1cccc1 |
| InChIKey | OXHNLMTVIGZXSG-UHFFFAOYSA-N |
| PubChem CID | 7304 |
| ChEMBL | CHEMBL1234459 |
| ChEBI | CHEBI:89012 |
| EC No. | 202-513-7 |
| DTXSID | DTXSID3052648 |
| Lokaler Name | 1-Methylpyrrol |
Chemische & physikalische Eigenschaften
| XLogP | 1,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 4,9 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 0 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 6 |
| Formalladung | 0 |
| Komplexität | 37,2 |
| Stoffklassen | Nitrogen Compounds -> Pyrroles |
| SpringerMaterials Properties | Schoenflies notation |
| LogP (Verteilungskoeffizient) | 1.211.15 |
| Dichte | 0.9145 @ 15°C0.914 g/mL at 25 °C (lit.) |
| Flammpunkt | 16 °C59 °F |
| Siedepunkt | The Guide in the Emergency Response Guidebook is for "Flammable liquid, n.o.s." 112-113 °C112.00 to 113.00 °C. @ 760.00 mm Hg112.81 °C @760 [mm Hg]112-113 °C (lit.) |
| Schmelzpunkt | -57.00 °C. @ 760.00 mm Hg-57 °C (lit.) |
| Dampfdruck | 21.4 [mmHg]15 [mm Hg] @20.2 °C15 mm Hg ( 20.2 °C) |
| Physical Description | Colorless liquid[Hawley] Bright yellow liquid[Ullmann] |
| Dampfdichte | 2.8 (vs air) |
| Brechungsindex | n20/D 1.489 |
| Lagerbedingungen | Store below +30°C. |
| Löslichkeit | 13g/lSoluble in organic solvents such as alcohol and so on, but insoluble in water. |
| Aggregatzustand | liquid |
| pKa (Säurekonstante) | -2.80±0.70(Predicted) |
| Farbe | yellow-brown |
| pH | 10.4 (10g/l, H2O, 10℃) |
| Geruch | at 1.00 % in dipropylene glycol. powerful smoky woody herbal |
| Geruchsart | woody |
| Biologische Quelle | synthetic |
| Explosionsgrenze | 1.4-8.5%(V) |
| BRN | 104181 |
| Henry-Konstante | 9.0×10-3 mol/(m3Pa) at 25℃, Hilal et al. (2008) |
| Hauptanwendungen | flavors and fragrances |
| InChI | 1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3 |
| InChIKey | OXHNLMTVIGZXSG-UHFFFAOYSA-N |
| SMILES | Cn1cccc1 |
| LogP (Verteilungskoeffizient) | 1.210 |
| CAS Datenbank | 96-54-8(CAS DataBase Reference) |
| NIST chemische Informationen | 1H-Pyrrole, 1-methyl-(96-54-8) |
| EPA chemische Informationen | 1H-Pyrrole, 1-methyl- (96-54-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (89.9%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1523 reports by companies from 19 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 1H-Pyrrole, 1-methyl-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)1-Methylpyrrole: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Flammable liquid[Hawley] A skin irritant[eChemPortal: ERMA] An irritant[MSDSonline] Harmful if swallowedLD50 (rats) = 1400 mg/kgRats inhaling saturated concentration at room temperature die after 1 hourSevere mucosal irritation and narcosis were observed[Ullmann] |
| Hazard Classes and Categories | Acute Tox. 4 (89.9%) |
| Protective Action Criteria (PAC) | 12 [mg/m3]130 [mg/m3]790 [mg/m3] |
| Unerwünschte Wirkungen | Neurotoxin - Other CNS neurotoxin |
| Toxicity Data | LC50 (rat) = >5.6 mg/l/4H |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 1993 3/PG 2 |
| Zollcode | 29339990 |
| RTECS-Nr. | UX9640000 |
| R-Sätze (R) | 11-36/37/38-37/38-22 |
| Toxizität | LD50 orally in Rabbit: 1400 mg/kg LD50 dermal Rabbit > 400 mg/kg |
| Gefahrensymbole | F,Xi,Xn |
| Sicherheitshinweise (S) | 16-26-36-37-25-23 |
| Gefahrenklasse | 3Acute Tox. 4 OralFlam. Liq. 2Skin Irrit. 2 |
| Verpackungsgruppe | II |
| Lagerklasse | 3 - Flammable liquids |
| Selbstentzündungstemperatur | 400 °C |
Anwendungen & Verwendung
Beschreibung
1-Methylpyrrole is a fundamental structural unit employed in synthesis, belonging to the class of pyrrole compounds. It can be used as a monomer for preparing thin-film polymers and is utilised in electrochemical research. It also participates in photoaddition and substitution reactions, and is used to prepare hybrid compounds such as 1-methyl-2-(1,2-diphenylethyl)pyrrole.
Verwenden
Organic synthesis.