3-iodo-4-nitrophenol

• ChemBase ID: 288897
• Molecular Formular: C6H4INO3
• Molecular Mass: 265.00533
• Monoisotopic Mass: 264.92359099
• SMILES: Oc1ccc([N+](=O)[O-])c(I)c1
• Canonical SMILES: Oc1ccc(c(c1)I)[N+](=O)[O-]
• InChI: InChI=1S/C6H4INO3/c7-5-3-4(9)1-2-6(5)8(10)11/h1-3,9H
• InChIKey: FIWCMSJAIDKMNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-4-nitrophenol
• IUPAC Traditional name: 3-iodo-4-nitrophenol
• Synonyms: 3-Iodo-4-nitrophenol

Database IDs

• CAS Number: 50590-07-3
• MDL Number: MFCD11617270
• PubChem SID: 180674428
• PubChem CID: 56924453

CALCULATED PROPERTIES

• Acid pKa: 6.488521
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.496501
• LogD (pH = 7.4): 1.603165
• Log P: 2.5386093
• Molar Refractivity: 47.7219 cm^3
• Polarizability: 18.301569 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%