(2E)-3-[5-(4-bromophenyl)furan-2-yl]prop-2-enoic acid

• ChemBase ID: 120663
• Molecular Formular: C13H9BrO3
• Molecular Mass: 293.11276
• Monoisotopic Mass: 291.97350615
• SMILES: c1(oc(cc1)/C=C/C(=O)O)c1ccc(cc1)Br
• Canonical SMILES: OC(=O)/C=C/c1ccc(o1)c1ccc(cc1)Br
• InChI: InChI=1S/C13H9BrO3/c14-10-3-1-9(2-4-10)12-7-5-11(17-12)6-8-13(15)16/h1-8H,(H,15,16)/b8-6+
• InChIKey: UWJPYZVCZQFJDI-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[5-(4-bromophenyl)furan-2-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[5-(4-bromophenyl)furan-2-yl]prop-2-enoic acid
• Synonyms: (E)-3-(5-(4-bromophenyl)furan-2-yl)acrylic acid; (2E)-3-[5-(4-bromophenyl)-2-furyl]acrylic acid

Database IDs

• MDL Number: MFCD00445746
• PubChem SID: 162215016
• PubChem CID: 744897

CALCULATED PROPERTIES

• Acid pKa: 3.8543181
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8825583
• LogD (pH = 7.4): 0.2957193
• Log P: 3.532312
• Molar Refractivity: 68.0873 cm^3
• Polarizability: 26.755465 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 4.376

Product Information

• Purity: 95%