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

• ChemBase ID: 54786
• Molecular Formular: C12H12O4
• Molecular Mass: 220.22128
• Monoisotopic Mass: 220.07355886
• SMILES: c1(c(oc2c1cc(cc2)O)C)C(=O)OCC
• Canonical SMILES: Cc1oc2c(c1C(=O)OCC)cc(cc2)O
• InChI: InChI=1S/C12H12O4/c1-3-15-12(14)11-7(2)16-10-5-4-8(13)6-9(10)11/h4-6,13H,3H2,1-2H3
• InChIKey: KSNVFCJUBJUTPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
• IUPAC Traditional name: ethyl 5-hydroxy-2-methyl-1-benzofuran-3-carboxylate
• Synonyms: Ethyl 5-hydroxy-2-methyl-1-benzofuran-3-carboxylate

Database IDs

• CAS Number: 7287-40-3
• MDL Number: MFCD00023001
• PubChem SID: 162059549
• PubChem CID: 81704

CALCULATED PROPERTIES

• Acid pKa: 9.385161
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.388594
• LogD (pH = 7.4): 2.384208
• Log P: 2.3886502
• Molar Refractivity: 58.8036 cm^3
• Polarizability: 23.344122 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 3.437

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%