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

HCID 640310

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Basic information

CAS: 40611-79-8
Standard SMILES: COC(=O)c1cc(C=O)c[nH]1
InChIKey: MIBDQVZPRVDXQP-UHFFFAOYSA-N
Molecular formula: C7H7NO3
Average molar mass: 153.14 g/mol
Monoisotopic mass: 153.04259309

Names & identifiers

Preferred name: methyl 4-formyl-1H-pyrrole-2-carboxylate
IUPAC: methyl 4-formyl-1H-pyrrole-2-carboxylate
English name: 1H-Pyrrole-2-carboxylicacid,4-formyl-,methylester(9CI)
Molecular formula: C7H7NO3
Molecular weight: 153.14

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 59.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 11
Formal charge: 0
Complexity: 169

Physicochemical properties

Melting point: 124 · 124-125°
Boiling point: 328.5 · 328.5±27.0 °C(Predicted)
Density: 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)
Appearance: Light brown to yellow Solid
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
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 317 · H317
Precautionary statements: 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
HazardClass: IRRITANT
HS Code: 2933998090 · 2933998090

Safety & regulation

GHS classification

GHS Classification · 5 items

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.