ethyl 2-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate

• ChemBase ID: 292489
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: CCOC(=O)CC1COc2cc(O)ccc12
• Canonical SMILES: CCOC(=O)CC1COc2c1ccc(c2)O
• InChI: InChI=1S/C12H14O4/c1-2-15-12(14)5-8-7-16-11-6-9(13)3-4-10(8)11/h3-4,6,8,13H,2,5,7H2,1H3
• InChIKey: QJFCPQCJCXZSOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate
• IUPAC Traditional name: ethyl 2-(6-hydroxy-2,3-dihydro-1-benzofuran-3-yl)acetate
• Synonyms: Ethyl 2-(6-hydroxy-2,3-dihydrobenzofuran-3-yl)acetate

Database IDs

• CAS Number: 652983-15-8
• PubChem SID: 180678020
• PubChem CID: 59386201

CALCULATED PROPERTIES

• Acid pKa: 9.449615
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.543851
• LogD (pH = 7.4): 1.5400664
• Log P: 1.5438994
• Molar Refractivity: 58.0674 cm^3
• Polarizability: 22.718197 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%