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

• ChemBase ID: 253254
• Molecular Formular: C9H4Cl2O2
• Molecular Mass: 215.03286
• Monoisotopic Mass: 213.95883473
• SMILES: c12c(c(cc(c2)Cl)Cl)occc1=O
• Canonical SMILES: Clc1cc(Cl)c2c(c1)c(=O)cco2
• InChI: InChI=1S/C9H4Cl2O2/c10-5-3-6-8(12)1-2-13-9(6)7(11)4-5/h1-4H
• InChIKey: WCIMKEGMFYKKSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dichloro-4H-chromen-4-one
• IUPAC Traditional name: 6,8-dichlorochromen-4-one
• Synonyms: 6,8-dichloro-4H-chromen-4-one

Database IDs

• CAS Number: 57645-97-3
• MDL Number: MFCD00218604
• PubChem SID: 164309164
• PubChem CID: 611878

CALCULATED PROPERTIES

• Acid pKa: 15.19367
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.87757
• LogD (pH = 7.4): 2.87757
• Log P: 2.87757
• Molar Refractivity: 50.8977 cm^3
• Polarizability: 19.455675 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.808

Product Information

• Purity: 95%