4-(5-formylfuran-2-yl)benzamide

• ChemBase ID: 279748
• Molecular Formular: C12H9NO3
• Molecular Mass: 215.20476
• Monoisotopic Mass: 215.05824315
• SMILES: c1(oc(cc1)C=O)c1ccc(C(=O)N)cc1
• Canonical SMILES: O=Cc1ccc(o1)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C12H9NO3/c13-12(15)9-3-1-8(2-4-9)11-6-5-10(7-14)16-11/h1-7H,(H2,13,15)
• InChIKey: VOHIDORBPOTXTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-formylfuran-2-yl)benzamide
• IUPAC Traditional name: 4-(5-formylfuran-2-yl)benzamide
• Synonyms: 4-(5-formyl-2-furyl)benzamide

Database IDs

• MDL Number: MFCD03925028
• PubChem SID: 164335658
• PubChem CID: 893306

CALCULATED PROPERTIES

• Acid pKa: 14.121565
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1638615
• LogD (pH = 7.4): 1.1638616
• Log P: 1.1638616
• Molar Refractivity: 59.125 cm^3
• Polarizability: 22.876408 Å^3
• Polar Surface Area: 73.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.38

Product Information

• Purity: 95%