2-bromo-1-(5-bromofuran-2-yl)ethan-1-one

• ChemBase ID: 806315
• Molecular Formular: C6H4Br2O2
• Molecular Mass: 267.90276
• Monoisotopic Mass: 265.85780337
• SMILES: C(=O)(CBr)c1oc(cc1)Br
• Canonical SMILES: BrCC(=O)c1ccc(o1)Br
• InChI: InChI=1S/C6H4Br2O2/c7-3-4(9)5-1-2-6(8)10-5/h1-2H,3H2
• InChIKey: WTFKIDCAQZPAHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(5-bromofuran-2-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(5-bromofuran-2-yl)ethanone
• Synonyms: 2-BROMO-1-(5-BROMO-FURAN-2-YL)-ETHANONE

Database IDs

• CAS Number: 17357-32-3

CALCULATED PROPERTIES

• Acid pKa: 13.620063
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7830871
• LogD (pH = 7.4): 1.7830869
• Log P: 1.7830871
• Molar Refractivity: 43.9932 cm^3
• Polarizability: 17.130224 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%