3-(furan-2-yl)-3-phenylpropanoic acid

• ChemBase ID: 120412
• Molecular Formular: C13H12O3
• Molecular Mass: 216.23258
• Monoisotopic Mass: 216.07864424
• SMILES: c1(C(CC(=O)O)c2ccccc2)occc1
• Canonical SMILES: OC(=O)CC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C13H12O3/c14-13(15)9-11(12-7-4-8-16-12)10-5-2-1-3-6-10/h1-8,11H,9H2,(H,14,15)
• InChIKey: SURWKZCXLRGYFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(furan-2-yl)-3-phenylpropanoic acid
• IUPAC Traditional name: 3-(furan-2-yl)-3-phenylpropanoic acid
• Synonyms: 3-(furan-2-yl)-3-phenylpropanoic acid; 3-(2-Furyl)-3-phenylpropanoic acid; 3-(2-furyl)-3-phenylpropanoic acid

Database IDs

• CAS Number: 4428-36-8
• MDL Number: MFCD02932326
• PubChem SID: 162214765
• PubChem CID: 2771878

CALCULATED PROPERTIES

• Acid pKa: 4.546223
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.46025
• LogD (pH = 7.4): -0.31255698
• Log P: 2.4586787
• Molar Refractivity: 59.0781 cm^3
• Polarizability: 22.820583 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C13H12O3

DETAILS

Sigma Aldrich - CBR00562

Other Notes
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Legal Information
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