ethyl 6-hydroxy-1-benzofuran-2-carboxylate

• ChemBase ID: 796055
• Molecular Formular: C11H10O4
• Molecular Mass: 206.1947
• Monoisotopic Mass: 206.0579088
• SMILES: o1c(cc2ccc(cc12)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c(o1)cc(cc2)O
• InChI: InChI=1S/C11H10O4/c1-2-14-11(13)10-5-7-3-4-8(12)6-9(7)15-10/h3-6,12H,2H2,1H3
• InChIKey: POMCYSYSYAUYBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-hydroxy-1-benzofuran-2-carboxylate
• IUPAC Traditional name: ethyl 6-hydroxy-1-benzofuran-2-carboxylate
• Synonyms: ethyl 6-hydroxybenzofuran-2-carboxylate

Database IDs

• CAS Number: 906448-92-8

CALCULATED PROPERTIES

• Acid pKa: 9.096932
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.108981
• LogD (pH = 7.4): 2.100508
• Log P: 2.1090899
• Molar Refractivity: 53.5314 cm^3
• Polarizability: 21.583801 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%