(2E)-3-(3-iodophenyl)prop-2-enoic acid

• ChemBase ID: 289958
• Molecular Formular: C9H7IO2
• Molecular Mass: 274.05515
• Monoisotopic Mass: 273.94907746
• SMILES: O=C(O)/C=C/c1cccc(I)c1
• Canonical SMILES: OC(=O)/C=C/c1cccc(c1)I
• InChI: InChI=1S/C9H7IO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6H,(H,11,12)/b5-4+
• InChIKey: XQOFQTFBKOHMCW-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3-iodophenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(3-iodophenyl)prop-2-enoic acid
• Synonyms: 3-(3-Iodophenyl)acrylic acid

Database IDs

• CAS Number: 41070-12-6
• PubChem SID: 180675489
• PubChem CID: 17389933

CALCULATED PROPERTIES

• Acid pKa: 3.2494214
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8342895
• LogD (pH = 7.4): -0.3713015
• Log P: 3.0650308
• Molar Refractivity: 56.4224 cm^3
• Polarizability: 21.392756 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%