ethyl 5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate

• ChemBase ID: 230066
• Molecular Formular: C17H14O4
• Molecular Mass: 282.29066
• Monoisotopic Mass: 282.08920893
• SMILES: c1(c(oc2c1cc(cc2)O)c1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(oc2c1cc(O)cc2)c1ccccc1
• InChI: InChI=1S/C17H14O4/c1-2-20-17(19)15-13-10-12(18)8-9-14(13)21-16(15)11-6-4-3-5-7-11/h3-10,18H,2H2,1H3
• InChIKey: WZZJQHPNLFLEMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate
• IUPAC Traditional name: ethyl 5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate
• Synonyms: 5-Hydroxy-2-phenyl-benzofuran-3-carboxylic acid ethyl ester

Database IDs

• CAS Number: 4610-75-7
• MDL Number: MFCD00631149
• PubChem SID: 164285976
• PubChem CID: 624750

CALCULATED PROPERTIES

• Acid pKa: 9.380544
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7562585
• LogD (pH = 7.4): 3.751826
• Log P: 3.7563152
• Molar Refractivity: 78.6676 cm^3
• Polarizability: 32.564323 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 5.036

Product Information

• Purity: 95%