6-bromo-7-hydroxy-2,2-dimethyl-2,4-dihydro-1,3-benzodioxin-4-one

• ChemBase ID: 811452
• Molecular Formular: C10H9BrO4
• Molecular Mass: 273.08006
• Monoisotopic Mass: 271.96842077
• SMILES: c12OC(OC(=O)c1cc(c(c2)O)Br)(C)C
• Canonical SMILES: O=C1OC(C)(C)Oc2c1cc(Br)c(c2)O
• InChI: InChI=1S/C10H9BrO4/c1-10(2)14-8-4-7(12)6(11)3-5(8)9(13)15-10/h3-4,12H,1-2H3
• InChIKey: FOZVJTHORLMHQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-7-hydroxy-2,2-dimethyl-2,4-dihydro-1,3-benzodioxin-4-one
• IUPAC Traditional name: 6-bromo-7-hydroxy-2,2-dimethyl-1,3-benzodioxin-4-one
• Synonyms: 6-BROMO-7-HYDROXY-2,2-DIMETHYL-BENZO[1,3]DIOXIN-4-ONE

Database IDs

• CAS Number: 531501-41-4

CALCULATED PROPERTIES

• Acid pKa: 7.1311293
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4904563
• LogD (pH = 7.4): 2.0510485
• Log P: 2.5004103
• Molar Refractivity: 56.8548 cm^3
• Polarizability: 22.004896 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%