(2E)-3-(5-bromofuran-2-yl)prop-2-enoic acid

• ChemBase ID: 228262
• Molecular Formular: C7H5BrO3
• Molecular Mass: 217.0168
• Monoisotopic Mass: 215.94220602
• SMILES: c1(oc(/C=C/C(=O)O)cc1)Br
• Canonical SMILES: OC(=O)/C=C/c1ccc(o1)Br
• InChI: InChI=1S/C7H5BrO3/c8-6-3-1-5(11-6)2-4-7(9)10/h1-4H,(H,9,10)/b4-2+
• InChIKey: IIMYTCICBUBFJH-DUXPYHPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(5-bromofuran-2-yl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(5-bromofuran-2-yl)prop-2-enoic acid
• Synonyms: 3-(5-Bromo-furan-2-yl)-acrylic acid

Database IDs

• MDL Number: MFCD02708232
• PubChem SID: 164284172
• PubChem CID: 946089

CALCULATED PROPERTIES

• Acid pKa: 2.309303
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3616649
• LogD (pH = 7.4): -1.8522633
• Log P: 1.665441
• Molar Refractivity: 42.8556 cm^3
• Polarizability: 16.206434 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 2.278

Product Information

• Purity: 95%