6-chloro-2-oxo-2H-chromene-3-carboxylic acid

• ChemBase ID: 14327
• Molecular Formular: C10H5ClO4
• Molecular Mass: 224.5973
• Monoisotopic Mass: 223.98763632
• SMILES: c1(c(=O)oc2c(c1)cc(cc2)Cl)C(=O)O
• Canonical SMILES: Clc1ccc2c(c1)cc(c(=O)o2)C(=O)O
• InChI: InChI=1S/C10H5ClO4/c11-6-1-2-8-5(3-6)4-7(9(12)13)10(14)15-8/h1-4H,(H,12,13)
• InChIKey: FOEGEQQPOKZIAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-oxo-2H-chromene-3-carboxylic acid
• IUPAC Traditional name: 6-chloro-2-oxochromene-3-carboxylic acid
• Synonyms: 6-Chloro-2-oxo-2H-chromene-3-carboxylic acid

Database IDs

• CAS Number: 883-92-1
• MDL Number: MFCD00991129
• PubChem SID: 160977634
• PubChem CID: 271643

CALCULATED PROPERTIES

• Acid pKa: 2.8461108
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.62590736
• LogD (pH = 7.4): -1.5156039
• Log P: 1.9746474
• Molar Refractivity: 52.4277 cm^3
• Polarizability: 20.046244 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false