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

• ChemBase ID: 288748
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: O=C(OC)CC1COc2cc(O)ccc12
• Canonical SMILES: COC(=O)CC1COc2c1ccc(c2)O
• InChI: InChI=1S/C11H12O4/c1-14-11(13)4-7-6-15-10-5-8(12)2-3-9(7)10/h2-3,5,7,12H,4,6H2,1H3
• InChIKey: RHMDISFJOKCCAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 805250-17-3
• PubChem SID: 180674279
• PubChem CID: 57345855

CALCULATED PROPERTIES

• Acid pKa: 9.449615
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1870431
• LogD (pH = 7.4): 1.1832584
• Log P: 1.1870915
• Molar Refractivity: 53.3188 cm^3
• Polarizability: 20.886093 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%