6,8-dichloro-2-oxo-2H-chromene-3-carboxylic acid

• ChemBase ID: 78741
• Molecular Formular: C10H4Cl2O4
• Molecular Mass: 259.04236
• Monoisotopic Mass: 257.94866397
• SMILES: o1c(=O)c(cc2c1c(cc(c2)Cl)Cl)C(=O)O
• Canonical SMILES: Clc1cc(Cl)c2c(c1)cc(c(=O)o2)C(=O)O
• InChI: InChI=1S/C10H4Cl2O4/c11-5-1-4-2-6(9(13)14)10(15)16-8(4)7(12)3-5/h1-3H,(H,13,14)
• InChIKey: WJEHZKIVHXRVSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dichloro-2-oxo-2H-chromene-3-carboxylic acid
• IUPAC Traditional name: 6,8-dichloro-2-oxochromene-3-carboxylic acid
• Synonyms: 6,8-dichloro-2-oxo-2H-chromene-3-carboxylic acid

Database IDs

• CAS Number: 2199-86-2
• MDL Number: MFCD00047641
• PubChem SID: 162043504
• PubChem CID: 657910

CALCULATED PROPERTIES

• Acid pKa: 2.653728
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.18634775
• LogD (pH = 7.4): -0.9251904
• Log P: 2.578692
• Molar Refractivity: 57.2325 cm^3
• Polarizability: 22.035955 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%