4-chloro-6-fluoro-2-oxo-2H-chromene-3-carbaldehyde

• ChemBase ID: 97276
• Molecular Formular: C10H4ClFO3
• Molecular Mass: 226.5883632
• Monoisotopic Mass: 225.98329989
• SMILES: o1c2ccc(cc2c(c(c1=O)C=O)Cl)F
• Canonical SMILES: O=Cc1c(=O)oc2c(c1Cl)cc(cc2)F
• InChI: InChI=1S/C10H4ClFO3/c11-9-6-3-5(12)1-2-8(6)15-10(14)7(9)4-13/h1-4H
• InChIKey: RHGRRJGYSAYGDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-fluoro-2-oxo-2H-chromene-3-carbaldehyde
• IUPAC Traditional name: 4-chloro-6-fluoro-2-oxochromene-3-carbaldehyde
• Synonyms: 4-Chloro-6-fluoro-3-formylcoumarin; 4-Chloro-6-fluoro-2-oxo-2H-chromene-3-carboxaldehyde

Database IDs

• MDL Number: MFCD03789274
• PubChem SID: 162083887
• PubChem CID: 11708407

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5087515
• LogD (pH = 7.4): 1.5087515
• Log P: 1.5087515
• Molar Refractivity: 51.6301 cm^3
• Polarizability: 19.296457 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant