2-iodo-4-nitrophenol

• ChemBase ID: 16234
• Molecular Formular: C6H4INO3
• Molecular Mass: 265.00533
• Monoisotopic Mass: 264.92359099
• SMILES: c1c(cc(c(c1)O)I)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c(c1)I)O
• InChI: InChI=1S/C6H4INO3/c7-5-3-4(8(10)11)1-2-6(5)9/h1-3,9H
• InChIKey: BKQFOYCEUMVWOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-4-nitrophenol
• IUPAC Traditional name: 2-iodo-4-nitrophenol
• Synonyms: 4-Hydroxy-3-iodonitrobenzene; 2-Iodo-4-nitrophenol; 2-Iodo-4-nitrophenol; 4-羟基-3-碘硝基苯; 2-碘-4-硝基苯酚

Database IDs

• CAS Number: 89487-91-2
• MDL Number: MFCD01165664
• Beilstein Number: 2519781
• PubChem SID: 160979541
• PubChem CID: 284949

CALCULATED PROPERTIES

• Acid pKa: 5.9795012
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.415457
• LogD (pH = 7.4): 1.1877412
• Log P: 2.5386093
• Molar Refractivity: 47.7219 cm^3
• Polarizability: 18.30224 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89-94 °C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0%; ≥98.0% (HPLC); 98%
• Empirical Formula (Hill Notation): C6H4INO3

DETAILS

Sigma Aldrich - 689742

Packaging
1 g in glass bottle