2-(furan-2-yl)-5-hydroxy-1-benzofuran-3-carbaldehyde

• ChemBase ID: 41969
• Molecular Formular: C13H8O4
• Molecular Mass: 228.20022
• Monoisotopic Mass: 228.04225874
• SMILES: c1(c(c2c(o1)ccc(c2)O)C=O)c1occc1
• Canonical SMILES: O=Cc1c(oc2c1cc(O)cc2)c1ccco1
• InChI: InChI=1S/C13H8O4/c14-7-10-9-6-8(15)3-4-11(9)17-13(10)12-2-1-5-16-12/h1-7,15H
• InChIKey: YLFMXRAUECZPSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-5-hydroxy-1-benzofuran-3-carbaldehyde
• IUPAC Traditional name: 2-(furan-2-yl)-5-hydroxy-1-benzofuran-3-carbaldehyde
• Synonyms: 2-(2-Furyl)-5-hydroxy-1-benzofuran-3-carbaldehyde

Database IDs

• MDL Number: MFCD11553023
• PubChem SID: 162046732
• PubChem CID: 36995428

CALCULATED PROPERTIES

• Acid pKa: 8.997197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.168642
• LogD (pH = 7.4): 2.1580062
• Log P: 2.1687794
• Molar Refractivity: 60.8686 cm^3
• Polarizability: 25.045977 Å^3
• Polar Surface Area: 63.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215 °C; 213-215°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%