3-bromo-7-methoxy-4-methyl-2H-chromen-2-one

• ChemBase ID: 114672
• Molecular Formular: C11H9BrO3
• Molecular Mass: 269.09136
• Monoisotopic Mass: 267.97350615
• SMILES: c1(=O)c(c(c2c(o1)cc(cc2)OC)C)Br
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)Br
• InChI: InChI=1S/C11H9BrO3/c1-6-8-4-3-7(14-2)5-9(8)15-11(13)10(6)12/h3-5H,1-2H3
• InChIKey: LBZBRXUEBMKFSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-7-methoxy-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 3-bromo-7-methoxy-4-methylchromen-2-one
• Synonyms: 3-bromo-7-methoxy-4-methyl-2H-chromen-2-one

Database IDs

• MDL Number: MFCD00510950
• PubChem SID: 162099572
• PubChem CID: 13109465

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7505765
• LogD (pH = 7.4): 2.7505765
• Log P: 2.7505765
• Molar Refractivity: 59.9031 cm^3
• Polarizability: 22.853987 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.154

Product Information

• Purity: 95+%