4-(4-iodophenyl)-4-oxobutanoic acid

• ChemBase ID: 231262
• Molecular Formular: C10H9IO3
• Molecular Mass: 304.08113
• Monoisotopic Mass: 303.95964215
• SMILES: C(=O)(c1ccc(cc1)I)CCC(=O)O
• Canonical SMILES: O=C(c1ccc(cc1)I)CCC(=O)O
• InChI: InChI=1S/C10H9IO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)
• InChIKey: KWWZSFSPTHZIBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-iodophenyl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(4-iodophenyl)-4-oxobutanoic acid
• Synonyms: 4-(4-Iodo-phenyl)-4-oxo-butyric acid

Database IDs

• CAS Number: 194146-02-6
• MDL Number: MFCD02260894
• PubChem SID: 164287172
• PubChem CID: 2064035

CALCULATED PROPERTIES

• Acid pKa: 3.1633112
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.026979614
• LogD (pH = 7.4): -1.1669754
• Log P: 2.2847006
• Molar Refractivity: 60.7166 cm^3
• Polarizability: 23.55384 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 2.453

Product Information

• Purity: 95%