3-ethyl-4-iodophenol

• ChemBase ID: 797637
• Molecular Formular: C8H9IO
• Molecular Mass: 248.06093
• Monoisotopic Mass: 247.96981291
• SMILES: c1(cc(c(cc1)I)CC)O
• Canonical SMILES: CCc1cc(O)ccc1I
• InChI: InChI=1S/C8H9IO/c1-2-6-5-7(10)3-4-8(6)9/h3-5,10H,2H2,1H3
• InChIKey: WCNJZXNVVBMBJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-4-iodophenol
• IUPAC Traditional name: 3-ethyl-4-iodophenol
• Synonyms: 3-Ethyl-4-iodophenol

Database IDs

• CAS Number: 156878-64-7

CALCULATED PROPERTIES

• Acid pKa: 9.210896
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.556531
• LogD (pH = 7.4): 3.5499926
• Log P: 3.556615
• Molar Refractivity: 51.0436 cm^3
• Polarizability: 19.679827 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%