6,8-dichloro-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 254467
• Molecular Formular: C9H6Cl2O2
• Molecular Mass: 217.04874
• Monoisotopic Mass: 215.97448479
• SMILES: c12c(c(cc(c2)Cl)Cl)OCCC1=O
• Canonical SMILES: Clc1cc(Cl)c2c(c1)C(=O)CCO2
• InChI: InChI=1S/C9H6Cl2O2/c10-5-3-6-8(12)1-2-13-9(6)7(11)4-5/h3-4H,1-2H2
• InChIKey: PBMKIOZLCMKUDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dichloro-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 6,8-dichloro-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 6,8-dichloro-2,3-dihydro-4H-chromen-4-one

Database IDs

• MDL Number: MFCD00275608
• PubChem SID: 164310377
• PubChem CID: 11183541

CALCULATED PROPERTIES

• Acid pKa: 14.122678
• 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: 19.70709 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 3.199

Product Information

• Purity: 95%