3-(4-iodophenyl)prop-2-enoic acid

• ChemBase ID: 109137
• Molecular Formular: C9H7IO2
• Molecular Mass: 274.05515
• Monoisotopic Mass: 273.94907746
• SMILES: OC(=O)/C=C/c1ccc(I)cc1
• Canonical SMILES: OC(=O)/C=C/c1ccc(cc1)I
• InChI: InChI=1S/C9H7IO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)
• InChIKey: NIDLJAPEZBFHGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-iodophenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(4-iodophenyl)prop-2-enoic acid
• Synonyms: p-IODOCINNAMIC ACID

Database IDs

• PubChem SID: 162106244
• PubChem CID: 5871757

CALCULATED PROPERTIES

• Acid pKa: 3.4656534
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0403612
• LogD (pH = 7.4): -0.32033062
• Log P: 3.0650308
• Molar Refractivity: 56.4224 cm^3
• Polarizability: 21.392548 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05209963

MP Biomedicals Rare Chemical collection