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

• ChemBase ID: 121760
• Molecular Formular: C4H2Br2O3
• Molecular Mass: 257.86488
• Monoisotopic Mass: 255.83706792
• SMILES: C1(=C(C(OC1=O)O)Br)Br
• Canonical SMILES: OC1OC(=O)C(=C1Br)Br
• InChI: InChI=1S/C4H2Br2O3/c5-1-2(6)4(8)9-3(1)7/h3,7H
• InChIKey: PKDBSOOYVOEUQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06738268
• PubChem SID: 162216113
• PubChem CID: 93559

CALCULATED PROPERTIES

• Acid pKa: 10.693068
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1275202
• LogD (pH = 7.4): 1.127302
• Log P: 1.127523
• Molar Refractivity: 37.4208 cm^3
• Polarizability: 14.902574 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 122 - 124°C
• Hydrophobicity(logP): 0.384

Product Information

• Purity: 95%