(2E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoic acid

• ChemBase ID: 244201
• Molecular Formular: C13H9FO3
• Molecular Mass: 232.2071632
• Monoisotopic Mass: 232.05357237
• SMILES: c1(oc(cc1)/C=C/C(=O)O)c1c(F)cccc1
• Canonical SMILES: OC(=O)/C=C/c1ccc(o1)c1ccccc1F
• InChI: InChI=1S/C13H9FO3/c14-11-4-2-1-3-10(11)12-7-5-9(17-12)6-8-13(15)16/h1-8H,(H,15,16)/b8-6+
• InChIKey: IQDSFOSUBHYSDL-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoic acid
• Synonyms: (2E)-3-[5-(2-fluorophenyl)-2-furyl]acrylic acid

Database IDs

• MDL Number: MFCD05843252
• PubChem SID: 164300111
• PubChem CID: 2466699

CALCULATED PROPERTIES

• Acid pKa: 3.7955232
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1997417
• LogD (pH = 7.4): -0.35817146
• Log P: 2.9062614
• Molar Refractivity: 60.6809 cm^3
• Polarizability: 23.676325 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.656

Product Information

• Purity: 95%