3-acetyl-6,8-dichloro-2H-chromen-2-one

• ChemBase ID: 88727
• Molecular Formular: C11H6Cl2O3
• Molecular Mass: 257.06954
• Monoisotopic Mass: 255.96939941
• SMILES: o1c2c(cc(cc2cc(c1=O)C(=O)C)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c2c(c1)cc(c(=O)o2)C(=O)C
• InChI: InChI=1S/C11H6Cl2O3/c1-5(14)8-3-6-2-7(12)4-9(13)10(6)16-11(8)15/h2-4H,1H3
• InChIKey: HCEPIRHGFPRDGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-6,8-dichloro-2H-chromen-2-one
• IUPAC Traditional name: 3-acetyl-6,8-dichlorochromen-2-one
• Synonyms: 3-Acetyl-6,8-dichloro-2H-chromen-2-one; 3-Acetyl-6,8-dichloro--2-oxo-2H-chromene; 3-Acetyl-6,8-dichlorocoumarin; 3-acetyl-6,8-dichloro-2H-chromen-2-one

Database IDs

• CAS Number: 2199-91-9
• MDL Number: MFCD00087010
• PubChem SID: 162075646
• PubChem CID: 304833

CALCULATED PROPERTIES

• Acid pKa: 18.378483
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9083176
• LogD (pH = 7.4): 2.9083176
• Log P: 2.9083176
• Molar Refractivity: 60.7836 cm^3
• Polarizability: 23.326078 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-175°C
• Hydrophobicity(logP): 2.585

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%