1-(2H-1,3-benzodioxol-5-yl)-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 31134
• Molecular Formular: C12H9NO3
• Molecular Mass: 215.20476
• Monoisotopic Mass: 215.05824315
• SMILES: n1(c2cc3c(OCO3)cc2)c(ccc1)C=O
• Canonical SMILES: O=Cc1cccn1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C12H9NO3/c14-7-10-2-1-5-13(10)9-3-4-11-12(6-9)16-8-15-11/h1-7H,8H2
• InChIKey: NNKANGSJBQWJSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)pyrrole-2-carbaldehyde
• Synonyms: 1-(1,3-Benzodioxol-5-yl)-1H-pyrrole-2-carbaldehyde

Database IDs

• CAS Number: 383147-55-5
• MDL Number: MFCD03011790
• PubChem SID: 160994441
• PubChem CID: 4296504

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6858
• LogD (pH = 7.4): 1.6858
• Log P: 1.6858
• Molar Refractivity: 68.0388 cm^3
• Polarizability: 22.667276 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 78 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%