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

• ChemBase ID: 114714
• Molecular Formular: C4H3BrO3
• Molecular Mass: 178.96882
• Monoisotopic Mass: 177.92655596
• SMILES: C1(=C(COC1=O)O)Br
• Canonical SMILES: OC1=C(Br)C(=O)OC1
• InChI: InChI=1S/C4H3BrO3/c5-3-2(6)1-8-4(3)7/h6H,1H2
• InChIKey: ZQSNXNHYJXRNAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-hydroxy-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 3-bromo-4-hydroxy-5H-furan-2-one
• Synonyms: 3-Bromo-4-hydroxy-5H-furan-2-one; 3-bromo-4-hydroxyfuran-2(5H)-one

Database IDs

• CAS Number: 21151-51-9
• MDL Number: MFCD09863924
• PubChem SID: 162099943
• PubChem CID: 54703624

CALCULATED PROPERTIES

• Acid pKa: 3.752368
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3287812
• LogD (pH = 7.4): -2.8641822
• Log P: 0.41942894
• Molar Refractivity: 30.749 cm^3
• Polarizability: 11.71175 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.991

Product Information

• Purity: 95+%