3-oxo-3H-benzo[f]chromene-2-carboxylic acid

• ChemBase ID: 13818
• Molecular Formular: C14H8O4
• Molecular Mass: 240.21092
• Monoisotopic Mass: 240.04225874
• SMILES: c1(c(=O)oc2c(c1)c1c(cc2)cccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c(oc1=O)ccc1c2cccc1
• InChI: InChI=1S/C14H8O4/c15-13(16)11-7-10-9-4-2-1-3-8(9)5-6-12(10)18-14(11)17/h1-7H,(H,15,16)
• InChIKey: RMHHFZIWCLXRTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3H-benzo[f]chromene-2-carboxylic acid
• IUPAC Traditional name: 3-oxobenzo[f]chromene-2-carboxylic acid
• Synonyms: 3-Oxo-3H-benzo[f]chromene-2-carboxylic acid

Database IDs

• CAS Number: 4361-00-6
• MDL Number: MFCD00445973
• PubChem SID: 160977125
• PubChem CID: 737853

CALCULATED PROPERTIES

• Acid pKa: 3.5210779
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.38867798
• LogD (pH = 7.4): -1.0089035
• Log P: 2.3600795
• Molar Refractivity: 64.0731 cm^3
• Polarizability: 25.54713 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 236 - 239 °C
• Partition Coefficient: 2.818

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%