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

• ChemBase ID: 237675
• Molecular Formular: C11H10O4
• Molecular Mass: 206.1947
• Monoisotopic Mass: 206.0579088
• SMILES: C1(C(=O)c2c(O1)cccc2)CC(=O)OC
• Canonical SMILES: COC(=O)CC1Oc2c(C1=O)cccc2
• InChI: InChI=1S/C11H10O4/c1-14-10(12)6-9-11(13)7-4-2-3-5-8(7)15-9/h2-5,9H,6H2,1H3
• InChIKey: CTONGXLGKXOZCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-oxo-2,3-dihydro-1-benzofuran-2-yl)acetate
• IUPAC Traditional name: methyl 2-(3-oxo-2H-1-benzofuran-2-yl)acetate
• Synonyms: methyl 2-(3-oxo-2,3-dihydro-1-benzofuran-2-yl)acetate

Database IDs

• MDL Number: MFCD22391938
• PubChem SID: 164293585
• PubChem CID: 15210898

CALCULATED PROPERTIES

• Acid pKa: 5.3253975
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.75082093
• LogD (pH = 7.4): -0.8949544
• Log P: 1.1473975
• Molar Refractivity: 51.6633 cm^3
• Polarizability: 20.342497 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.365

Product Information

• Purity: 95%