3-(furan-3-yl)propanoic acid

• ChemBase ID: 236220
• Molecular Formular: C7H8O3
• Molecular Mass: 140.13662
• Monoisotopic Mass: 140.04734412
• SMILES: c1(cocc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1cocc1
• InChI: InChI=1S/C7H8O3/c8-7(9)2-1-6-3-4-10-5-6/h3-5H,1-2H2,(H,8,9)
• InChIKey: SPRXJNFEKDNZEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-3-yl)propanoic acid
• IUPAC Traditional name: 3-(furan-3-yl)propanoic acid
• Synonyms: 3-(furan-3-yl)propanoic acid

Database IDs

• MDL Number: MFCD18292129
• PubChem SID: 164292130
• PubChem CID: 13310353

CALCULATED PROPERTIES

• Acid pKa: 4.1066794
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.21156186
• LogD (pH = 7.4): -1.8989203
• Log P: 1.1958083
• Molar Refractivity: 34.48 cm^3
• Polarizability: 13.291989 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 1.079

Product Information

• Purity: 95%