(2E)-3-(furan-2-yl)-2-phenylprop-2-enoic acid

• ChemBase ID: 28606
• Molecular Formular: C13H10O3
• Molecular Mass: 214.2167
• Monoisotopic Mass: 214.06299418
• SMILES: C(=C\c1occc1)(/C(=O)O)\c1ccccc1
• Canonical SMILES: OC(=O)/C(=C/c1ccco1)/c1ccccc1
• InChI: InChI=1S/C13H10O3/c14-13(15)12(9-11-7-4-8-16-11)10-5-2-1-3-6-10/h1-9H,(H,14,15)/b12-9+
• InChIKey: NXFJMNHCFFZDTM-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(furan-2-yl)-2-phenylprop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(furan-2-yl)-2-phenylprop-2-enoic acid
• Synonyms: (2E)-3-(2-Furyl)-2-phenylacrylic acid

Database IDs

• CAS Number: 42307-39-1
• MDL Number: MFCD03135493
• PubChem SID: 160991913
• PubChem CID: 1550748

CALCULATED PROPERTIES

• Acid pKa: 3.4809663
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8544546
• LogD (pH = 7.4): -0.5165622
• Log P: 2.8644207
• Molar Refractivity: 59.9029 cm^3
• Polarizability: 22.718256 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false