4-amino-2-iodophenol

• ChemBase ID: 16229
• Molecular Formular: C6H6INO
• Molecular Mass: 235.02241
• Monoisotopic Mass: 234.94941182
• SMILES: c1c(c(cc(c1)N)I)O
• Canonical SMILES: Nc1ccc(c(c1)I)O
• InChI: InChI=1S/C6H6INO/c7-5-3-4(8)1-2-6(5)9/h1-3,9H,8H2
• InChIKey: GUGSDWSSHLBVST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-iodophenol
• IUPAC Traditional name: 4-amino-2-iodophenol
• Synonyms: 4-Hydroxy-3-iodoaniline; 4-Amino-2-iodophenol

Database IDs

• CAS Number: 89640-51-7
• MDL Number: MFCD06656564
• Beilstein Number: 2716290
• PubChem SID: 160979536
• PubChem CID: 13774763

CALCULATED PROPERTIES

• Acid pKa: 9.2769985
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.71435
• LogD (pH = 7.4): 1.7629685
• Log P: 1.769699
• Molar Refractivity: 46.1018 cm^3
• Polarizability: 17.337414 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-120 °C ((subl.))(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: ≥95.0% (HPLC)
• Compostion: carbon, 29.1-32.2% elemental analysis; nitrogen, 5.7-6.3% elemental analysis
• Empirical Formula (Hill Notation): C6H6INO