3-(3-iodophenyl)propanoic acid

• ChemBase ID: 10623
• Molecular Formular: C9H9IO2
• Molecular Mass: 276.07103
• Monoisotopic Mass: 275.96472753
• SMILES: c1cc(cc(c1)CCC(=O)O)I
• Canonical SMILES: OC(=O)CCc1cccc(c1)I
• InChI: InChI=1S/C9H9IO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,4-5H2,(H,11,12)
• InChIKey: GGLXNAUNBQJVTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-iodophenyl)propanoic acid
• IUPAC Traditional name: 3-(3-iodophenyl)propanoic acid
• Synonyms: 3-(3-Iodophenyl)propionic acid

Database IDs

• CAS Number: 68034-75-3
• MDL Number: MFCD03425691
• PubChem SID: 160973930
• PubChem CID: 3870221

CALCULATED PROPERTIES

• Acid pKa: 3.4391162
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.93438345
• LogD (pH = 7.4): -0.40818408
• Log P: 2.9845073
• Molar Refractivity: 55.3291 cm^3
• Polarizability: 21.583132 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%