3-(1H-pyrrol-1-yl)thiophene-2-carbaldehyde

• ChemBase ID: 80727
• Molecular Formular: C9H7NOS
• Molecular Mass: 177.22298
• Monoisotopic Mass: 177.02483485
• SMILES: n1(c2c(scc2)C=O)cccc1
• Canonical SMILES: O=Cc1sccc1n1cccc1
• InChI: InChI=1S/C9H7NOS/c11-7-9-8(3-6-12-9)10-4-1-2-5-10/h1-7H
• InChIKey: CGPLIVBOMRNPHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrrol-1-yl)thiophene-2-carbaldehyde
• IUPAC Traditional name: 3-(pyrrol-1-yl)thiophene-2-carbaldehyde
• Synonyms: 3-(1H-Pyrrol-1-yl)thiophene-2-carboxaldehyde; 3-(1H-pyrrol-1-yl)-2-thiophenecarbaldehyde

Database IDs

• CAS Number: 107073-28-9
• MDL Number: MFCD03086144
• PubChem SID: 162067847
• PubChem CID: 2776536

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0599
• LogD (pH = 7.4): 2.0599
• Log P: 2.0599
• Molar Refractivity: 59.2843 cm^3
• Polarizability: 18.854649 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%