5-(thiophen-3-yl)furan-2-carbaldehyde

• ChemBase ID: 41541
• Molecular Formular: C9H6O2S
• Molecular Mass: 178.20774
• Monoisotopic Mass: 178.00885043
• SMILES: c1(c2cscc2)oc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(o1)c1cscc1
• InChI: InChI=1S/C9H6O2S/c10-5-8-1-2-9(11-8)7-3-4-12-6-7/h1-6H
• InChIKey: GYMRFFNBNAMYNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(thiophen-3-yl)furan-2-carbaldehyde
• IUPAC Traditional name: 5-(thiophen-3-yl)furan-2-carbaldehyde
• Synonyms: 5-(3-Thienyl)-2-furaldehyde

Database IDs

• CAS Number: 886361-73-5
• MDL Number: MFCD06740284
• PubChem SID: 162046304
• PubChem CID: 5098311

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0936632
• LogD (pH = 7.4): 2.0936632
• Log P: 2.0936632
• Molar Refractivity: 47.1524 cm^3
• Polarizability: 18.705578 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59 °C; 57-59°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%