3-(2-bromoacetyl)-8-methoxy-2H-chromen-2-one

• ChemBase ID: 229364
• Molecular Formular: C12H9BrO4
• Molecular Mass: 297.10146
• Monoisotopic Mass: 295.96842077
• SMILES: c1(c(=O)oc2c(c1)cccc2OC)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1cc2cccc(c2oc1=O)OC
• InChI: InChI=1S/C12H9BrO4/c1-16-10-4-2-3-7-5-8(9(14)6-13)12(15)17-11(7)10/h2-5H,6H2,1H3
• InChIKey: ZMHJVUAVKFWASF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromoacetyl)-8-methoxy-2H-chromen-2-one
• IUPAC Traditional name: 3-(2-bromoacetyl)-8-methoxychromen-2-one
• Synonyms: 3-(2-Bromo-acetyl)-8-methoxy-chromen-2-one

Database IDs

• CAS Number: 106578-18-1
• MDL Number: MFCD01246894
• PubChem SID: 164285274
• PubChem CID: 748811

CALCULATED PROPERTIES

• Acid pKa: 16.421381
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.265396
• LogD (pH = 7.4): 2.265396
• Log P: 2.265396
• Molar Refractivity: 65.3739 cm^3
• Polarizability: 24.820393 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.492

Product Information

• Purity: 95%