6-chloro-4-oxo-4H-chromene-2-carboxylic acid

• ChemBase ID: 31607
• Molecular Formular: C10H5ClO4
• Molecular Mass: 224.5973
• Monoisotopic Mass: 223.98763632
• SMILES: c1(cc(=O)c2c(o1)ccc(c2)Cl)C(=O)O
• Canonical SMILES: Clc1ccc2c(c1)c(=O)cc(o2)C(=O)O
• InChI: InChI=1S/C10H5ClO4/c11-5-1-2-8-6(3-5)7(12)4-9(15-8)10(13)14/h1-4H,(H,13,14)
• InChIKey: HALQFUWRVXLBIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-oxo-4H-chromene-2-carboxylic acid
• IUPAC Traditional name: 6-chloro-4-oxochromene-2-carboxylic acid
• Synonyms: 6-Chloro-4-oxo-4H-chromene-2-carboxylic acid

Database IDs

• CAS Number: 5006-45-1
• MDL Number: MFCD00847039
• PubChem SID: 160994914
• PubChem CID: 21107

CALCULATED PROPERTIES

• Acid pKa: 2.042136
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3354182
• LogD (pH = 7.4): -1.6230811
• Log P: 1.9011518
• Molar Refractivity: 53.3982 cm^3
• Polarizability: 19.965364 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