2-[(E)-2-(furan-3-yl)ethenyl]-5-hydroxy-1-benzofuran-3-carbaldehyde

• ChemBase ID: 40130
• Molecular Formular: C15H10O4
• Molecular Mass: 254.2375
• Monoisotopic Mass: 254.0579088
• SMILES: c1(c(oc2c1cc(cc2)O)/C=C/c1cocc1)C=O
• Canonical SMILES: O=Cc1c(/C=C/c2cocc2)oc2c1cc(O)cc2
• InChI: InChI=1S/C15H10O4/c16-8-13-12-7-11(17)2-4-14(12)19-15(13)3-1-10-5-6-18-9-10/h1-9,17H/b3-1+
• InChIKey: UKQCRAJIFBPGOD-HNQUOIGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(E)-2-(furan-3-yl)ethenyl]-5-hydroxy-1-benzofuran-3-carbaldehyde
• IUPAC Traditional name: 2-[(E)-2-(furan-3-yl)ethenyl]-5-hydroxy-1-benzofuran-3-carbaldehyde
• Synonyms: 2-[2-(3-Furyl)vinyl]-5-hydroxy-1-benzofuran-3-carbaldehyde

Database IDs

• MDL Number: MFCD03791159
• PubChem SID: 162044893
• PubChem CID: 5706786

CALCULATED PROPERTIES

• Acid pKa: 9.000604
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9412577
• LogD (pH = 7.4): 2.9307039
• Log P: 2.9413939
• Molar Refractivity: 71.3097 cm^3
• Polarizability: 27.254684 Å^3
• Polar Surface Area: 63.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 228 °C; 225-228°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%