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

• ChemBase ID: 54174
• Molecular Formular: C4H4O3
• Molecular Mass: 100.07276
• Monoisotopic Mass: 100.01604399
• SMILES: C1(=O)OC=C(C1)O
• Canonical SMILES: O=C1OC=C(C1)O
• InChI: InChI=1S/C4H4O3/c5-3-1-4(6)7-2-3/h2,5H,1H2
• InChIKey: CAYLASZFTXTSJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2,3-dihydrofuran-2-one
• IUPAC Traditional name: 4-hydroxy-3H-furan-2-one
• Synonyms: 4-Hydroxy-3H-furan-2-one

Database IDs

• CAS Number: 541-57-1
• MDL Number: MFCD11227258
• PubChem SID: 162058937
• PubChem CID: 22172809

CALCULATED PROPERTIES

• Acid pKa: 6.4717
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5533458
• LogD (pH = 7.4): -1.4849524
• Log P: -0.50931656
• Molar Refractivity: 22.2935 cm^3
• Polarizability: 8.626777 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%+