3-chloro-7-hydroxy-4H-chromen-4-one

• ChemBase ID: 118641
• Molecular Formular: C9H5ClO3
• Molecular Mass: 196.5872
• Monoisotopic Mass: 195.9927217
• SMILES: c12c(=O)c(coc1cc(cc2)O)Cl
• Canonical SMILES: Oc1ccc2c(c1)occ(c2=O)Cl
• InChI: InChI=1S/C9H5ClO3/c10-7-4-13-8-3-5(11)1-2-6(8)9(7)12/h1-4,11H
• InChIKey: RQOTXVGXRZBLNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-7-hydroxy-4H-chromen-4-one
• IUPAC Traditional name: 3-chloro-7-hydroxychromen-4-one
• Synonyms: 3-Chloro-7-hydroxy-4H-chromen-4-one

Database IDs

• CAS Number: 685848-25-3
• MDL Number: MFCD03619326
• PubChem SID: 162098672
• PubChem CID: 5398890

CALCULATED PROPERTIES

• Acid pKa: 6.395226
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9750568
• LogD (pH = 7.4): 1.0108435
• Log P: 2.026701
• Molar Refractivity: 48.0603 cm^3
• Polarizability: 18.12897 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.461

Product Information

• Purity: 95+%