6,7-dichloro-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 268955
• Molecular Formular: C8H4Cl2O2
• Molecular Mass: 203.02216
• Monoisotopic Mass: 201.95883473
• SMILES: c12c(C(=O)CO2)ccc(c1Cl)Cl
• Canonical SMILES: O=C1COc2c1ccc(c2Cl)Cl
• InChI: InChI=1S/C8H4Cl2O2/c9-5-2-1-4-6(11)3-12-8(4)7(5)10/h1-2H,3H2
• InChIKey: PPVCDEHKMVBMGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dichloro-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: 6,7-dichloro-2H-1-benzofuran-3-one
• Synonyms: 6,7-dichloro-2,3-dihydro-1-benzofuran-3-one

Database IDs

• MDL Number: MFCD12187637
• PubChem SID: 164324865
• PubChem CID: 43511759

CALCULATED PROPERTIES

• Acid pKa: 7.9790897
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2812037
• LogD (pH = 7.4): 2.1811945
• Log P: 2.2826405
• Molar Refractivity: 45.9745 cm^3
• Polarizability: 17.921501 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): 2.72

Product Information

• Purity: 95%