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

• ChemBase ID: 24708
• Molecular Formular: C10H6O4
• Molecular Mass: 190.15224
• Monoisotopic Mass: 190.02660867
• SMILES: o1c(=O)ccc2c1ccc(C(=O)O)c2
• Canonical SMILES: O=c1ccc2c(o1)ccc(c2)C(=O)O
• InChI: InChI=1S/C10H6O4/c11-9-4-2-6-5-7(10(12)13)1-3-8(6)14-9/h1-5H,(H,12,13)
• InChIKey: GEFDYGOYVXEKBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2H-chromene-6-carboxylic acid
• IUPAC Traditional name: 2-oxochromene-6-carboxylic acid
• Synonyms: 2-Oxo-2H-chromene-6-carboxylic acid

Database IDs

• CAS Number: 7734-80-7
• MDL Number: MFCD06203567
• PubChem SID: 160988015
• PubChem CID: 6430515

CALCULATED PROPERTIES

• Acid pKa: 4.182824
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.10598843
• LogD (pH = 7.4): -1.6041269
• Log P: 1.4409425
• Molar Refractivity: 48.8048 cm^3
• Polarizability: 18.07931 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