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

• ChemBase ID: 235552
• Molecular Formular: C4H3BrO2
• Molecular Mass: 162.96942
• Monoisotopic Mass: 161.93164134
• SMILES: C1(=O)C(=CCO1)Br
• Canonical SMILES: O=C1OCC=C1Br
• InChI: InChI=1S/C4H3BrO2/c5-3-1-2-7-4(3)6/h1H,2H2
• InChIKey: QSYHSDNIQZDYGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 3-bromo-5H-furan-2-one
• Synonyms: 3-bromo-2,5-dihydrofuran-2-one

Database IDs

• MDL Number: MFCD11109367
• PubChem SID: 164291462
• PubChem CID: 3018648

CALCULATED PROPERTIES

• Acid pKa: 14.6188
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0902759
• LogD (pH = 7.4): 1.0902759
• Log P: 1.0902759
• Molar Refractivity: 28.8567 cm^3
• Polarizability: 10.957491 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 0.196

Product Information

• Purity: 95%