3-(3-iodophenyl)benzoic acid

• ChemBase ID: 291526
• Molecular Formular: C13H9IO2
• Molecular Mass: 324.11383
• Monoisotopic Mass: 323.96472753
• SMILES: O=C(c1cc(c2cccc(I)c2)ccc1)O
• Canonical SMILES: Ic1cccc(c1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H9IO2/c14-12-6-2-4-10(8-12)9-3-1-5-11(7-9)13(15)16/h1-8H,(H,15,16)
• InChIKey: RZGXSEXPBQYOMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-iodophenyl)benzoic acid
• IUPAC Traditional name: 3-(3-iodophenyl)benzoic acid
• Synonyms: 3'-Iodo-[1,1'-biphenyl]-3-carboxylic acid

Database IDs

• CAS Number: 1215206-40-8
• MDL Number: MFCD15143484
• PubChem SID: 180677057
• PubChem CID: 53216610

CALCULATED PROPERTIES

• Acid pKa: 3.9982047
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6957932
• LogD (pH = 7.4): 1.0468997
• Log P: 4.2069983
• Molar Refractivity: 71.8129 cm^3
• Polarizability: 28.592218 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%