2-(furan-2-yl)propanoic acid

• ChemBase ID: 279040
• Molecular Formular: C7H8O3
• Molecular Mass: 140.13662
• Monoisotopic Mass: 140.04734412
• SMILES: C(c1occc1)(C(=O)O)C
• Canonical SMILES: OC(=O)C(c1ccco1)C
• InChI: InChI=1S/C7H8O3/c1-5(7(8)9)6-3-2-4-10-6/h2-5H,1H3,(H,8,9)
• InChIKey: RECIZLOZHLQXAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)propanoic acid
• IUPAC Traditional name: 2-(furan-2-yl)propanoic acid
• Synonyms: 2-(furan-2-yl)propanoic acid

Database IDs

• MDL Number: MFCD11590416
• PubChem SID: 164334950
• PubChem CID: 13109536

CALCULATED PROPERTIES

• Acid pKa: 3.954018
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.33944833
• LogD (pH = 7.4): -1.9706203
• Log P: 1.2142271
• Molar Refractivity: 34.331 cm^3
• Polarizability: 13.291115 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.899

Product Information

• Purity: 95%