1H-pyrrole-3-carboxaldehyde

1H-PYRROLE-3-CARBALDEHYDE · PYRROLE-3-CARBALDEHYDE · 1H-Pyrrole-3-carboxaldehyde · AURORA KA-6463 · 3-Formyl-1H-pyrrole · 3-Pyrrolecarboxaldehyde · PYRROLE-3-CARBOXALDEHYDE · Pyrrole-3-carboxaldehyde,97%

https://huagongshe.com/de/chemical/640308

Molekülstruktur von 1H-pyrrole-3-carboxaldehyde

Identifikatoren & physikalische Daten

CAS No.	7126-39-8
Summenformel	C5H5NO
Durchschnittliche Molmasse	95,1 g/mol
Monoisotopische Masse	95,03711378 g/mol
SMILES	O=Cc1cc[nH]c1
InChIKey	CHNYVNOFAWYUEG-UHFFFAOYSA-N
PubChem CID	640308
EC No.	811-926-7
DTXSID	DTXSID40348716

Chemische & physikalische Eigenschaften

XLogP	0,2
Polarare Oberfläche (TPSA)	32,9
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	1
Frei drehbare Bindungen	1
Schwere Atome	7
Formalladung	0
Komplexität	72,5
Schmelzpunkt	65-68℃
Siedepunkt	238.3±13.0 °C(Predicted)
Dichte	1+-.0.06 g/cm3(Predicted)
Lagerbedingungen	under inert gas (nitrogen or Argon) at 2-8°C
Löslichkeit	soluble in Chloroform, Methanol
Aggregatzustand	powder to crystal
pKa (Säurekonstante)	15.50±0.50(Predicted)
Farbe	White to Brown
Stabilität	Air Sensitive
InChI	InChI=1S/C5H5NO/c7-4-5-1-2-6-3-5/h1-4,6H
InChIKey	CHNYVNOFAWYUEG-UHFFFAOYSA-N
SMILES	N1C=CC(C=O)=C1

Sicherheit & Vorschriften

GHS-Einstufung	WarningH302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard Classes and Categories	Acute Tox. 4 (50%)
Zollcode	2933998090
R-Sätze (R)	43
Gefahrensymbole	Xi
Sicherheitshinweise (S)	36/37

Anwendungen & Verwendung

Verwenden

Pyrrole-3-carboxaldehyde is used as a starting material in the synthesis of the macrotricyclic part of roseophilin, a novel cytotoxic antibiotic.