4-iodo-3-nitrophenol

• ChemBase ID: 76458
• Molecular Formular: C6H4INO3
• Molecular Mass: 265.00533
• Monoisotopic Mass: 264.92359099
• SMILES: Oc1cc(c(cc1)I)[N+](=O)[O-]
• Canonical SMILES: Oc1ccc(c(c1)[N+](=O)[O-])I
• InChI: InChI=1S/C6H4INO3/c7-5-2-1-4(9)3-6(5)8(10)11/h1-3,9H
• InChIKey: QCKXOEOOXJUACP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-3-nitrophenol
• IUPAC Traditional name: 4-iodo-3-nitrophenol
• Synonyms: 5-Hydroxy-2-iodonitrobenzene; 4-Iodo-3-nitrophenol

Database IDs

• CAS Number: 113305-56-9
• MDL Number: MFCD01320680
• PubChem SID: 162041362
• PubChem CID: 2733454

CALCULATED PROPERTIES

• Acid pKa: 7.8471837
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.536675
• LogD (pH = 7.4): 2.4071078
• Log P: 2.5386093
• Molar Refractivity: 48.7261 cm^3
• Polarizability: 18.301825 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156°C

Safety Information

• Storage Warning: Toxic/Harmful