4-chloro-2,3-dihydro-1-benzofuran-3-one

• ChemBase ID: 797664
• Molecular Formular: C8H5ClO2
• Molecular Mass: 168.5771
• Monoisotopic Mass: 167.99780708
• SMILES: O1CC(=O)c2c(cccc12)Cl
• Canonical SMILES: O=C1COc2c1c(Cl)ccc2
• InChI: InChI=1S/C8H5ClO2/c9-5-2-1-3-7-8(5)6(10)4-11-7/h1-3H,4H2
• InChIKey: HHLDAXYTRQJRAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: 4-chloro-2H-1-benzofuran-3-one
• Synonyms: 4-Chlorobenzofuran-3(2H)-one

Database IDs

• CAS Number: 3260-90-0

CALCULATED PROPERTIES

• Acid pKa: 7.6793814
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6757357
• LogD (pH = 7.4): 1.4954793
• Log P: 1.6785958
• Molar Refractivity: 41.1697 cm^3
• Polarizability: 15.938735 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%