5,8-dichloro-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 266647
• Molecular Formular: C9H6Cl2O2
• Molecular Mass: 217.04874
• Monoisotopic Mass: 215.97448479
• SMILES: c12c(OCCC1=O)c(ccc2Cl)Cl
• Canonical SMILES: O=C1CCOc2c1c(Cl)ccc2Cl
• InChI: InChI=1S/C9H6Cl2O2/c10-5-1-2-6(11)9-8(5)7(12)3-4-13-9/h1-2H,3-4H2
• InChIKey: LYBJCESWEFSPNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,8-dichloro-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 5,8-dichloro-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 5,8-dichloro-3,4-dihydro-2H-1-benzopyran-4-one

Database IDs

• MDL Number: MFCD00956375
• PubChem SID: 164322557
• PubChem CID: 5159332

CALCULATED PROPERTIES

• Acid pKa: 13.796609
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.519653
• LogD (pH = 7.4): 2.519653
• Log P: 2.519653
• Molar Refractivity: 50.6739 cm^3
• Polarizability: 19.722557 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 3.199

Product Information

• Purity: 95%