3-iodobenzene-1,2-dicarboxylic acid

• ChemBase ID: 79992
• Molecular Formular: C8H5IO4
• Molecular Mass: 292.02737
• Monoisotopic Mass: 291.92325664
• SMILES: O=C(c1c(c(ccc1)I)C(=O)O)O
• Canonical SMILES: OC(=O)c1c(I)cccc1C(=O)O
• InChI: InChI=1S/C8H5IO4/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3H,(H,10,11)(H,12,13)
• InChIKey: HNPVERUJGFNNRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodobenzene-1,2-dicarboxylic acid
• IUPAC Traditional name: 3-iodobenzene-1,2-dicarboxylic acid
• Synonyms: 3-Iodobenzene-1,2-dicarboxylic acid; 3-Iodophthalic acid

Database IDs

• CAS Number: 6937-34-4
• MDL Number: MFCD00275568
• PubChem SID: 162044755
• PubChem CID: 238231

CALCULATED PROPERTIES

• Acid pKa: 2.3723936
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.265895
• LogD (pH = 7.4): -3.5159888
• Log P: 2.2173562
• Molar Refractivity: 53.9329 cm^3
• Polarizability: 20.52551 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-182°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%