2-iodylbenzoic acid

• ChemBase ID: 69454
• Molecular Formular: C7H5IO4
• Molecular Mass: 280.01667
• Monoisotopic Mass: 279.92325664
• SMILES: C(=O)(c1c(cccc1)[I](=O)=O)O
• Canonical SMILES: O=[I](=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C7H5IO4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)
• InChIKey: FIYYMXYOBLWYQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodylbenzoic acid
• IUPAC Traditional name: 2-iodylbenzoic acid
• Synonyms: 1-Hydroxy-1,2-benziodoxy-3-(1h)-one-1-xoide; 2-Iodoxybenzoic acid

Database IDs

• CAS Number: 61717-82-6
• PubChem SID: 162035180
• PubChem CID: 108794

CALCULATED PROPERTIES

• Acid pKa: 2.8142288
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.34595683
• LogD (pH = 7.4): -1.2103721
• Log P: 2.2825415
• Molar Refractivity: 49.5625 cm^3
• Polarizability: 20.652771 Å^3
• Polar Surface Area: 71.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%