3,5-diiodobenzoic acid

• ChemBase ID: 73633
• Molecular Formular: C7H4I2O2
• Molecular Mass: 373.9144
• Monoisotopic Mass: 373.83007537
• SMILES: O=C(c1cc(cc(c1)I)I)O
• Canonical SMILES: OC(=O)c1cc(I)cc(c1)I
• InChI: InChI=1S/C7H4I2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)
• InChIKey: FHTJRJBWLBXVPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-diiodobenzoic acid
• IUPAC Traditional name: 3,5-diiodobenzoic acid
• Synonyms: 3,5-Diiodobenzoic acid; 3,5-Diiodo-benzoic acid

Database IDs

• CAS Number: 19094-48-5
• PubChem SID: 162038552
• PubChem CID: 98577

CALCULATED PROPERTIES

• Acid pKa: 3.8107898
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7969426
• LogD (pH = 7.4): 0.2313234
• Log P: 3.4887178
• Molar Refractivity: 60.0392 cm^3
• Polarizability: 23.517988 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive

Product Information

• Purity: 98%