6-bromo-2,2-dimethyl-5,8-dihydro-2H-chromene-5,8-dione

• ChemBase ID: 811455
• Molecular Formular: C11H9BrO3
• Molecular Mass: 269.09136
• Monoisotopic Mass: 267.97350615
• SMILES: C1(=CC(=O)C2=C(C=CC(O2)(C)C)C1=O)Br
• Canonical SMILES: O=C1C=C(Br)C(=O)C2=C1OC(C)(C)C=C2
• InChI: InChI=1S/C11H9BrO3/c1-11(2)4-3-6-9(14)7(12)5-8(13)10(6)15-11/h3-5H,1-2H3
• InChIKey: QDRFEGIAXBZLQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2,2-dimethyl-5,8-dihydro-2H-chromene-5,8-dione
• IUPAC Traditional name: 6-bromo-2,2-dimethylchromene-5,8-dione
• Synonyms: 6-BROMO-2,2-DIMETHYL-2H-CHROMENE-5,8-DIONE

Database IDs

• CAS Number: 557757-34-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0296676
• LogD (pH = 7.4): 2.0296676
• Log P: 2.0296676
• Molar Refractivity: 62.6028 cm^3
• Polarizability: 22.484335 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%