6,8-dibromo-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 804527
• Molecular Formular: C9H6Br2O2
• Molecular Mass: 305.95074
• Monoisotopic Mass: 303.87345343
• SMILES: c1(cc(c2OCCC(=O)c2c1)Br)Br
• Canonical SMILES: Brc1cc(Br)c2c(c1)C(=O)CCO2
• InChI: InChI=1S/C9H6Br2O2/c10-5-3-6-8(12)1-2-13-9(6)7(11)4-5/h3-4H,1-2H2
• InChIKey: NPVIVRRXGMSKTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dibromo-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 6,8-dibromo-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 6,8-DIBROMO-2,3-DIHYDROCHROMEN-4-ONE

Database IDs

• CAS Number: 15773-96-3

CALCULATED PROPERTIES

• Acid pKa: 14.171741
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.849069
• LogD (pH = 7.4): 2.849069
• Log P: 2.849069
• Molar Refractivity: 56.3099 cm^3
• Polarizability: 21.823702 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%