4,5-dihydrofuran-3-carboxylic acid

• ChemBase ID: 269084
• Molecular Formular: C5H6O3
• Molecular Mass: 114.09934
• Monoisotopic Mass: 114.03169405
• SMILES: C1(=COCC1)C(=O)O
• Canonical SMILES: OC(=O)C1=COCC1
• InChI: InChI=1S/C5H6O3/c6-5(7)4-1-2-8-3-4/h3H,1-2H2,(H,6,7)
• InChIKey: XKWMSKXDFJSKJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dihydrofuran-3-carboxylic acid
• IUPAC Traditional name: 4,5-dihydrofuran-3-carboxylic acid
• Synonyms: 4,5-dihydrofuran-3-carboxylic acid

Database IDs

• MDL Number: MFCD07369946
• PubChem SID: 164324994
• PubChem CID: 575172

CALCULATED PROPERTIES

• Acid pKa: 4.535769
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0304401
• LogD (pH = 7.4): -2.802456
• Log P: -0.022620182
• Molar Refractivity: 26.6458 cm^3
• Polarizability: 10.270516 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.512

Product Information

• Purity: 95%