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

• ChemBase ID: 288903
• Molecular Formular: C6H7BrO3
• Molecular Mass: 207.02198
• Monoisotopic Mass: 205.95785608
• SMILES: O=C1OC(OCC)C(=C1)Br
• Canonical SMILES: CCOC1OC(=O)C=C1Br
• InChI: InChI=1S/C6H7BrO3/c1-2-9-6-4(7)3-5(8)10-6/h3,6H,2H2,1H3
• InChIKey: VPULYXZQTHMKTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-5-ethoxy-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 4-bromo-5-ethoxy-5H-furan-2-one
• Synonyms: 4-Bromo-5-ethoxyfuran-2(5H)-one

Database IDs

• CAS Number: 32978-38-4
• PubChem SID: 180674434
• PubChem CID: 12423224

CALCULATED PROPERTIES

• Acid pKa: 6.3378034
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5149078
• LogD (pH = 7.4): 0.47718325
• Log P: 1.5737971
• Molar Refractivity: 39.3113 cm^3
• Polarizability: 15.296552 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%