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

• ChemBase ID: 271002
• Molecular Formular: C9H6Cl2O2
• Molecular Mass: 217.04874
• Monoisotopic Mass: 215.97448479
• SMILES: c12c(C(=O)C(O1)C)ccc(c2Cl)Cl
• Canonical SMILES: CC1Oc2c(C1=O)ccc(c2Cl)Cl
• InChI: InChI=1S/C9H6Cl2O2/c1-4-8(12)5-2-3-6(10)7(11)9(5)13-4/h2-4H,1H3
• InChIKey: OLJHNKHHGCVVDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16089032
• PubChem SID: 164326912
• PubChem CID: 50987803

CALCULATED PROPERTIES

• Acid pKa: 8.225159
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8505883
• LogD (pH = 7.4): 2.790917
• Log P: 2.8514047
• Molar Refractivity: 50.4684 cm^3
• Polarizability: 19.740505 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 3.239

Product Information

• Purity: 95%