2-iodobenzene-1,3-diol

• ChemBase ID: 288111
• Molecular Formular: C6H5IO2
• Molecular Mass: 236.00717
• Monoisotopic Mass: 235.9334274
• SMILES: Oc1cccc(O)c1I
• Canonical SMILES: Oc1cccc(c1I)O
• InChI: InChI=1S/C6H5IO2/c7-6-4(8)2-1-3-5(6)9/h1-3,8-9H
• InChIKey: BNJXHRMYHDWZKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodobenzene-1,3-diol
• IUPAC Traditional name: 2-iodobenzene-1,3-diol
• Synonyms: 2-Iodobenzene-1,3-diol; 2-Iodo-1,3-dihydroxybenzene; 2-Iodobenzene-1,3-diol; 2-Iodoresorcinol

Database IDs

• CAS Number: 41046-67-7
• MDL Number: MFCD09701440
• PubChem SID: 180673642
• PubChem CID: 616833

CALCULATED PROPERTIES

• Acid pKa: 8.15677
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.29411
• LogD (pH = 7.4): 2.2251391
• Log P: 2.2950597
• Molar Refractivity: 43.3823 cm^3
• Polarizability: 16.882908 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-109°C

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 95+%; 97%