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

• ChemBase ID: 143646
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: CCOC(=O)c1cc(c[nH]1)C=O
• Canonical SMILES: CCOC(=O)c1cc(c[nH]1)C=O
• InChI: InChI=1S/C8H9NO3/c1-2-12-8(11)7-3-6(5-10)4-9-7/h3-5,9H,2H2,1H3
• InChIKey: WVSAWXIWWNJTAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-formyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 4-formyl-1H-pyrrole-2-carboxylate
• Synonyms: 4-Formyl-1H-pyrrole-2-carboxylic acid ethyl ester; Ethyl 4-formylpyrrole-2-carboxylate; ETHYL 4-FORMYL-1H-PYRROLE-2-CARBOXYLATE

Database IDs

• CAS Number: 7126-57-0
• MDL Number: MFCD04122505
• PubChem SID: 162237864
• PubChem CID: 321486

CALCULATED PROPERTIES

• Acid pKa: 9.661965
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0458895
• LogD (pH = 7.4): 1.0436374
• Log P: 1.0459183
• Molar Refractivity: 44.0522 cm^3
• Polarizability: 16.254293 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-105 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 43
• Safety Statements: 37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C8H9NO3

DETAILS

Sigma Aldrich - 729760

Packaging
1 g in glass bottle