3-(2-iodophenyl)benzoic acid

• ChemBase ID: 291525
• Molecular Formular: C13H9IO2
• Molecular Mass: 324.11383
• Monoisotopic Mass: 323.96472753
• SMILES: O=C(c1cc(c2ccccc2I)ccc1)O
• Canonical SMILES: Ic1ccccc1c1cccc(c1)C(=O)O
• InChI: InChI=1S/C13H9IO2/c14-12-7-2-1-6-11(12)9-4-3-5-10(8-9)13(15)16/h1-8H,(H,15,16)
• InChIKey: QLWJXWHADHUTOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-iodophenyl)benzoic acid
• IUPAC Traditional name: 3-(2-iodophenyl)benzoic acid
• Synonyms: 2'-Iodo-[1,1'-biphenyl]-3-carboxylic acid

Database IDs

• CAS Number: 855254-47-6
• MDL Number: MFCD15143485
• PubChem SID: 180677056
• PubChem CID: 53216611

CALCULATED PROPERTIES

• Acid pKa: 3.9933999
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6911793
• LogD (pH = 7.4): 1.0441551
• Log P: 4.2069983
• Molar Refractivity: 71.8129 cm^3
• Polarizability: 28.596659 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%