2-(4-iodo-2-methylphenoxy)ethan-1-ol

• ChemBase ID: 799768
• Molecular Formular: C9H11IO2
• Molecular Mass: 278.08691
• Monoisotopic Mass: 277.98037759
• SMILES: C(COc1c(cc(cc1)I)C)O
• Canonical SMILES: OCCOc1ccc(cc1C)I
• InChI: InChI=1S/C9H11IO2/c1-7-6-8(10)2-3-9(7)12-5-4-11/h2-3,6,11H,4-5H2,1H3
• InChIKey: DAUOWVSEZXFZNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-iodo-2-methylphenoxy)ethan-1-ol
• IUPAC Traditional name: 2-(4-iodo-2-methylphenoxy)ethanol
• Synonyms: 2-(4-iodo-2-methylphenoxy)ethanol

CALCULATED PROPERTIES

• Acid pKa: 15.102155
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5678384
• LogD (pH = 7.4): 2.5678384
• Log P: 2.5678384
• Molar Refractivity: 57.2172 cm^3
• Polarizability: 22.257284 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%