3-(5-iodofuran-2-yl)prop-2-enoic acid

• ChemBase ID: 91931
• Molecular Formular: C7H5IO3
• Molecular Mass: 264.01727
• Monoisotopic Mass: 263.92834202
• SMILES: o1c(ccc1/C=C/C(=O)O)I
• Canonical SMILES: OC(=O)/C=C/c1ccc(o1)I
• InChI: InChI=1S/C7H5IO3/c8-6-3-1-5(11-6)2-4-7(9)10/h1-4H,(H,9,10)
• InChIKey: QPFNTMHXPHLWHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-iodofuran-2-yl)prop-2-enoic acid; (2E)-3-(5-iodofuran-2-yl)prop-2-enoic acid
• IUPAC Traditional name: 3-(5-iodofuran-2-yl)prop-2-enoic acid; (2E)-3-(5-iodofuran-2-yl)prop-2-enoic acid
• Synonyms: (2E)-3-(5-Iodofur-2-yl)prop-2-enoic acid; 2-[(E)-2-Carboxyethenyl]-5-iodofuran; 2-[(E)-2-Carboxyvinyl]-5-iodofuran; (E)-3-(5-Iodofur-2-yl)acrylic acid 97%; 3-(5-Iodo-furan-2-yl)-acrylic acid

Database IDs

• CAS Number: 64186-22-7
• MDL Number: MFCD02180669
• PubChem SID: 162078629
• PubChem CID: 737181

CALCULATED PROPERTIES

• Acid pKa: 2.340221
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7143684
• LogD (pH = 7.4): -1.2676263
• Log P: 2.3088243
• Molar Refractivity: 47.1122 cm^3
• Polarizability: 18.624735 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145(dec.)°C; 180 - 182°C
• Hydrophobicity(logP): 2.538

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%