6,8-dichloro-4-hydroxy-2H-chromen-2-one

• ChemBase ID: 76444
• Molecular Formular: C9H4Cl2O3
• Molecular Mass: 231.03226
• Monoisotopic Mass: 229.95374935
• SMILES: o1c2c(cc(cc2c(cc1=O)O)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c2c(c1)c(O)cc(=O)o2
• InChI: InChI=1S/C9H4Cl2O3/c10-4-1-5-7(12)3-8(13)14-9(5)6(11)2-4/h1-3,12H
• InChIKey: PCBFNVWYTUVIOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dichloro-4-hydroxy-2H-chromen-2-one
• IUPAC Traditional name: 6,8-dichloro-4-hydroxychromen-2-one
• Synonyms: 6,8-Dichloro-4-hydroxycoumarin

Database IDs

• MDL Number: MFCD01631132
• PubChem SID: 162041348
• PubChem CID: 54691405

CALCULATED PROPERTIES

• Acid pKa: 4.726688
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4007481
• LogD (pH = 7.4): -0.20639724
• Log P: 2.2379022
• Molar Refractivity: 53.0505 cm^3
• Polarizability: 20.219236 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant