methyl 4-formyl-1H-pyrrole-2-carboxylate

methyl 4-formyl-1H-pyrrole-2-carboxylate · 4-Formylpyrrole-2-carboxylic acid methyl ester · 2-Carbomethoxypyrrole-4-carboxaldehyde · 4-ForMyl-1H-Pyrrole-2-carboxylicacidMethylester · 1H-Pyrrole-2-carboxylic acid, 4-forMyl-, Methyl ester · 1H-Pyrrole-2-carboxylicacid,4-formyl-,methylester(9CI)

https://huagongshe.com/de/chemical/640310

Molekülstruktur von methyl 4-formyl-1H-pyrrole-2-carboxylate

Identifikatoren & physikalische Daten

CAS No.	40611-79-8
Summenformel	C7H7NO3
Durchschnittliche Molmasse	153,14 g/mol
Monoisotopische Masse	153,04259309 g/mol
SMILES	COC(=O)c1cc(C=O)c[nH]1
InChIKey	MIBDQVZPRVDXQP-UHFFFAOYSA-N
PubChem CID	640310
EC No.	695-472-3
DTXSID	DTXSID60348718

Chemische & physikalische Eigenschaften

XLogP	0,4
Polarare Oberfläche (TPSA)	59,2
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	3
Frei drehbare Bindungen	3
Schwere Atome	11
Formalladung	0
Komplexität	169
Schmelzpunkt	124-125°
Siedepunkt	328.5±27.0 °C(Predicted)
Dichte	1.305±0.06 g/cm3(Predicted)
Lagerbedingungen	under inert gas (nitrogen or Argon) at 2-8°C
pKa (Säurekonstante)	13.66±0.50(Predicted)
InChI	InChI=1S/C7H7NO3/c1-11-7(10)6-2-5(4-9)3-8-6/h2-4,8H,1H3
InChIKey	MIBDQVZPRVDXQP-UHFFFAOYSA-N
SMILES	N1C=C(C=O)C=C1C(OC)=O

Sicherheit & Vorschriften

GHS-Einstufung	WarningH317 (97.5%): May cause an allergic skin reaction [Warning Sensitization, Skin]P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard Classes and Categories	Skin Sens. 1 (97.5%)
Zollcode	2933998090
Gefahrenklasse	IRRITANT