5-(furan-2-yl)thiophene-2-carbaldehyde

• ChemBase ID: 92856
• Molecular Formular: C9H6O2S
• Molecular Mass: 178.20774
• Monoisotopic Mass: 178.00885043
• SMILES: s1c(ccc1c1ccco1)C=O
• Canonical SMILES: O=Cc1ccc(s1)c1ccco1
• InChI: InChI=1S/C9H6O2S/c10-6-7-3-4-9(12-7)8-2-1-5-11-8/h1-6H
• InChIKey: IXUVFAGSDDBEKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(furan-2-yl)thiophene-2-carbaldehyde
• IUPAC Traditional name: 5-(furan-2-yl)thiophene-2-carbaldehyde
• Synonyms: 5-(2-furyl)thiophene-2-carbaldehyde; 5-(Fur-2-yl)thiophene-2-carboxaldehyde 97%

Database IDs

• CAS Number: 868755-64-0
• MDL Number: MFCD06410178
• PubChem SID: 162079554
• PubChem CID: 23004862

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3028076
• LogD (pH = 7.4): 2.3028076
• Log P: 2.3028076
• Molar Refractivity: 46.8431 cm^3
• Polarizability: 18.721453 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-41.5°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%; 98%