4,5-dihydrofuran-2-carboxylic acid

• ChemBase ID: 283319
• Molecular Formular: C5H6O3
• Molecular Mass: 114.09934
• Monoisotopic Mass: 114.03169405
• SMILES: C1(=CCCO1)C(=O)O
• Canonical SMILES: OC(=O)C1=CCCO1
• InChI: InChI=1S/C5H6O3/c6-5(7)4-2-1-3-8-4/h2H,1,3H2,(H,6,7)
• InChIKey: NFTOEHBFQROATQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dihydrofuran-2-carboxylic acid
• IUPAC Traditional name: 4,5-dihydrofuran-2-carboxylic acid
• Synonyms: 4,5-dihydrofuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD07785888
• PubChem SID: 180668850
• PubChem CID: 18972857

CALCULATED PROPERTIES

• Acid pKa: 3.697752
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7954936
• LogD (pH = 7.4): -3.2800431
• Log P: 0.040219113
• Molar Refractivity: 27.9519 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

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 0.76

Product Information

• Purity: 95%