ethyl 5-formyl-1H-pyrrole-2-carboxylate

HCID 321485

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Basic information

CAS: 7126-50-3
Standard SMILES: CCOC(=O)c1ccc(C=O)[nH]1
InChIKey: HTPFMOGFQKDFHX-UHFFFAOYSA-N
Molecular formula: C8H9NO3
Average molar mass: 167.16 g/mol
Monoisotopic mass: 167.05824315

Names & identifiers

Preferred name: ethyl 5-formyl-1H-pyrrole-2-carboxylate
IUPAC: ethyl 5-formyl-1H-pyrrole-2-carboxylate
English name: Ethyl 5-formyl-1H-pyrrole-2-carboxylate
Molecular formula: C8H9NO3
Molecular weight: 167.16

Names & synonyms

ethyl 5-formyl-1H-pyrrole-2-carboxylateDTXSID50313576RefChem:595782DTXCID40264700857-121-47126-50-3ethyl 5-formylpyrrole-2-carboxylateMFCD001594621H-Pyrrole-2-carboxylic acid, 5-formyl-, ethyl esterETHYL5-FORMYL-1H-PYRROLE-2-CARBOXYLATENSC272667SCHEMBL359688

Show more names

HTPFMOGFQKDFHX-UHFFFAOYSA-NCS-D0032AKOS000320233NSC-272667SB62067AC-31821DS-11130Ethyl 1H-5-formyl-pyrrole-2-carboxylate

Database identifiers

CAS: 7126-50-3
PubChem CID: 321485
DTXSID: DTXSID50313576
EC Number: 857-121-4
Nikkaji: J1.724.260A

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 59.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 12
Formal charge: 0
Complexity: 181

Physicochemical properties

Melting point: 72.5 · 72.5-73.5 °C
Boiling point: 82 · 82-86 °C(Press: 0.05 Torr)
Density: 1.249 · 1.249±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 13.45 · 13.45±0.50(Predicted)
Appearance: Yellow to orange Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
HS Code: 2933998090 · 2933998090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.