6-bromo-4-hydroxy-2H-chromen-2-one

• ChemBase ID: 76443
• Molecular Formular: C9H5BrO3
• Molecular Mass: 241.0382
• Monoisotopic Mass: 239.94220602
• SMILES: o1c2ccc(cc2c(cc1=O)O)Br
• Canonical SMILES: Brc1ccc2c(c1)c(O)cc(=O)o2
• InChI: InChI=1S/C9H5BrO3/c10-5-1-2-8-6(3-5)7(11)4-9(12)13-8/h1-4,11H
• InChIKey: KNMCTCABMSGXGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4-hydroxy-2H-chromen-2-one
• IUPAC Traditional name: 6-bromo-4-hydroxychromen-2-one
• Synonyms: 6-Bromo-4-hydroxycoumarin

Database IDs

• MDL Number: MFCD00239372
• PubChem SID: 162041347
• PubChem CID: 54691404

CALCULATED PROPERTIES

• Acid pKa: 5.394225
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4422555
• LogD (pH = 7.4): -0.15074791
• Log P: 1.7985654
• Molar Refractivity: 51.0637 cm^3
• Polarizability: 19.254892 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant