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

• ChemBase ID: 64463
• Molecular Formular: C4H3BrO2
• Molecular Mass: 162.96942
• Monoisotopic Mass: 161.93164134
• SMILES: C1C(=CC(=O)O1)Br
• Canonical SMILES: BrC1=CC(=O)OC1
• InChI: InChI=1S/C4H3BrO2/c5-3-1-4(6)7-2-3/h1H,2H2
• InChIKey: GQSKFTFPHAXZSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 4-bromo-5H-furan-2-one
• Synonyms: 4-Bromofuran-2-one

Database IDs

• CAS Number: 56634-50-5
• MDL Number: MFCD11109368
• PubChem SID: 162030202
• PubChem CID: 11789536

CALCULATED PROPERTIES

• Acid pKa: 6.08835
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.83852834
• LogD (pH = 7.4): -0.38415366
• Log P: 0.9380866
• Molar Refractivity: 28.7816 cm^3
• Polarizability: 10.95399 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%