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

HCID 640310

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Grundinformationen

CAS: 40611-79-8
Standard-SMILES: COC(=O)c1cc(C=O)c[nH]1
InChIKey: MIBDQVZPRVDXQP-UHFFFAOYSA-N
Summenformel: C7H7NO3
Durchschnittliche Molmasse: 153,14 g/mol
Monoisotopische Masse: 153,04259309

Namen und Bezeichner

Bevorzugter Name: methyl 4-formyl-1H-pyrrole-2-carboxylate
IUPAC: methyl 4-formyl-1H-pyrrole-2-carboxylate
Englischer Name: 1H-Pyrrole-2-carboxylicacid,4-formyl-,methylester(9CI)
Summenformel: C7H7NO3
Molmasse: 153.14

Namen und Synonyme

methyl 4-formyl-1H-pyrrole-2-carboxylate40611-79-81H-pyrrole-2-carboxylic acid, 4-formyl-, methyl esterDTXSID60348718RefChem:157614DTXCID00299790695-472-3InChI=1/C7H7NO3/c1-11-7(10)6-2-5(4-9)3-8-6/h2-4,8H,1HMFCD02179575methyl 4-formylpyrrole-2-carboxylate1H-Pyrrole-2-carboxylicacid,4-formyl-,methylester(9CI)4-formyl-1H-pyrrole-2-carboxylic acid methyl ester

Weitere Namen anzeigen

4-Formylpyrrole-2-carboxylic acid methyl ester2-Carbomethoxypyrrole-4-carboxaldehyde4-ForMyl-1H-Pyrrole-2-carboxylicacidMethylester

SCHEMBL1003723MIBDQVZPRVDXQP-UHFFFAOYSA-NAKOS005071900BC-0808SB62444Methyl4-Formyl-1H-pyrrole-2-carboxylateSY064965DB-070058

Datenbank-Bezeichner

CAS: 40611-79-8
PubChem CID: 640310
DTXSID: DTXSID60348718
EC Number: 695-472-3
Nikkaji: J1.205.257J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,4
Polarare Oberfläche (TPSA): 59,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 11
Formalladung: 0
Komplexität: 169

Physikochemische Eigenschaften

Schmelzpunkt: 124 · 124-125°
Siedepunkt: 328.5 · 328.5±27.0 °C(Predicted)
Dichte: 1.305 · 1.305±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 13.66 · 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 und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H317 (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.