2-(4-iodophenyl)ethan-1-ol

• ChemBase ID: 69303
• Molecular Formular: C8H9IO
• Molecular Mass: 248.06093
• Monoisotopic Mass: 247.96981291
• SMILES: C(Cc1ccc(cc1)I)O
• Canonical SMILES: OCCc1ccc(cc1)I
• InChI: InChI=1S/C8H9IO/c9-8-3-1-7(2-4-8)5-6-10/h1-4,10H,5-6H2
• InChIKey: GYUSTTSSRXDFKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-iodophenyl)ethan-1-ol
• IUPAC Traditional name: 2-(4-iodophenyl)ethanol
• Synonyms: 2-(4-Iodophenyl)ethanol; 4-Iodophenylethylalcohol; 2-(4-Iodo-phenyl)-ethanol

Database IDs

• CAS Number: 52914-23-5
• MDL Number: MFCD00173705
• PubChem SID: 162035030
• PubChem CID: 3040770

CALCULATED PROPERTIES

• Acid pKa: 15.875822
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4235017
• LogD (pH = 7.4): 2.4235017
• Log P: 2.4235017
• Molar Refractivity: 50.9914 cm^3
• Polarizability: 19.690853 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%