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

• ChemBase ID: 66591
• Molecular Formular: C10H7BrO3
• Molecular Mass: 255.06478
• Monoisotopic Mass: 253.95785608
• SMILES: c1(=O)c(c(c2ccc(cc2o1)O)C)Br
• Canonical SMILES: Oc1ccc2c(c1)oc(=O)c(c2C)Br
• InChI: InChI=1S/C10H7BrO3/c1-5-7-3-2-6(12)4-8(7)14-10(13)9(5)11/h2-4,12H,1H3
• InChIKey: FVTBEDLKPPVXNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 55977-10-1
• MDL Number: MFCD00510041
• PubChem SID: 162032328
• PubChem CID: 5337545

CALCULATED PROPERTIES

• Acid pKa: 7.6778197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6018267
• LogD (pH = 7.4): 2.4221823
• Log P: 2.6046824
• Molar Refractivity: 55.4208 cm^3
• Polarizability: 20.981157 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%