6-(3-chloropropoxy)-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 79294
• Molecular Formular: C11H11ClO3
• Molecular Mass: 226.65624
• Monoisotopic Mass: 226.03967189
• SMILES: O1c2cc(ccc2C(=O)C1)OCCCCl
• Canonical SMILES: ClCCCOc1ccc2c(c1)OCC2=O
• InChI: InChI=1S/C11H11ClO3/c12-4-1-5-14-8-2-3-9-10(13)7-15-11(9)6-8/h2-3,6H,1,4-5,7H2
• InChIKey: HUQBKGMQOOKCMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(3-chloropropoxy)-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: 6-(3-chloropropoxy)-2H-1-benzofuran-3-one
• Synonyms: 6-(3-chloropropoxy)-1-benzofuran-3(2H)-one

Database IDs

• MDL Number: MFCD02089546
• PubChem SID: 162044057
• PubChem CID: 577933

CALCULATED PROPERTIES

• Acid pKa: 8.336283
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6406976
• LogD (pH = 7.4): 1.5938109
• Log P: 1.6413294
• Molar Refractivity: 57.0368 cm^3
• Polarizability: 22.07966 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true