2-iodo-5-nitrophenol

• ChemBase ID: 274347
• Molecular Formular: C6H4INO3
• Molecular Mass: 265.00533
• Monoisotopic Mass: 264.92359099
• SMILES: [N+](=O)(c1cc(c(cc1)I)O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)O)I
• InChI: InChI=1S/C6H4INO3/c7-5-2-1-4(8(10)11)3-6(5)9/h1-3,9H
• InChIKey: KUACYTMKOLNBNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-5-nitrophenol
• IUPAC Traditional name: 2-iodo-5-nitrophenol
• Synonyms: 2-iodo-5-nitrophenol

Database IDs

• MDL Number: MFCD11036284
• PubChem SID: 164330257
• PubChem CID: 18672602

CALCULATED PROPERTIES

• Acid pKa: 7.149192
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5290546
• LogD (pH = 7.4): 2.1005175
• Log P: 2.5386093
• Molar Refractivity: 48.7261 cm^3
• Polarizability: 18.302483 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.731

Product Information

• Purity: 95%