5-bromo-2,5-dihydrofuran-2-one

• ChemBase ID: 247339
• Molecular Formular: C4H3BrO2
• Molecular Mass: 162.96942
• Monoisotopic Mass: 161.93164134
• SMILES: O1C(=O)C=CC1Br
• Canonical SMILES: BrC1C=CC(=O)O1
• InChI: InChI=1S/C4H3BrO2/c5-3-1-2-4(6)7-3/h1-3H
• InChIKey: ODQLAECNMKXOBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 5-bromo-5H-furan-2-one
• Synonyms: 5-bromo-2,5-dihydrofuran-2-one

Database IDs

• MDL Number: MFCD15146115
• PubChem SID: 164303249
• PubChem CID: 12258907

CALCULATED PROPERTIES

• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 5.340977
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9504093
• LogD (pH = 7.4): -0.7066173
• Log P: 1.3379546
• Molar Refractivity: 28.6315 cm^3
• Polarizability: 10.954188 Å^3
• Polar Surface Area: 26.3 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.294

Product Information

• Purity: 95%