7,8-dichloro-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 262805
• Molecular Formular: C9H6Cl2O2
• Molecular Mass: 217.04874
• Monoisotopic Mass: 215.97448479
• SMILES: c12c(C(=O)CCO2)ccc(c1Cl)Cl
• Canonical SMILES: O=C1CCOc2c1ccc(c2Cl)Cl
• InChI: InChI=1S/C9H6Cl2O2/c10-6-2-1-5-7(12)3-4-13-9(5)8(6)11/h1-2H,3-4H2
• InChIKey: JFQZFACTKZZVDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dichloro-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 7,8-dichloro-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 7,8-dichloro-3,4-dihydro-2H-1-benzopyran-4-one

Database IDs

• MDL Number: MFCD11207525
• PubChem SID: 164318715
• PubChem CID: 12664407

CALCULATED PROPERTIES

• Acid pKa: 14.279771
• 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: 19.741457 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.079

Product Information

• Purity: 95%