6-bromo-3,4-dihydro-2H-1-benzopyran-3-one

• ChemBase ID: 802966
• Molecular Formular: C9H7BrO2
• Molecular Mass: 227.05468
• Monoisotopic Mass: 225.96294146
• SMILES: c1cc2c(cc1Br)CC(=O)CO2
• Canonical SMILES: Brc1cc2CC(=O)COc2cc1
• InChI: InChI=1S/C9H7BrO2/c10-7-1-2-9-6(3-7)4-8(11)5-12-9/h1-3H,4-5H2
• InChIKey: VBRRRWJGQGGHLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3,4-dihydro-2H-1-benzopyran-3-one
• IUPAC Traditional name: 6-bromo-2,4-dihydro-1-benzopyran-3-one
• Synonyms: 2H-1-BENZOPYRAN-3(4H)-ONE, 6-BROMO-

Database IDs

• CAS Number: 944899-48-3

CALCULATED PROPERTIES

• Acid pKa: 12.978517
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.25303
• LogD (pH = 7.4): 2.2530289
• Log P: 2.25303
• Molar Refractivity: 48.4436 cm^3
• Polarizability: 18.743763 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%