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

• ChemBase ID: 272159
• Molecular Formular: C8H9IO
• Molecular Mass: 248.06093
• Monoisotopic Mass: 247.96981291
• SMILES: c1(ccc(cc1)I)[C@@H](O)C
• Canonical SMILES: C[C@@H](c1ccc(cc1)I)O
• InChI: InChI=1S/C8H9IO/c1-6(10)7-2-4-8(9)5-3-7/h2-6,10H,1H3/t6-/m0/s1
• InChIKey: KWUDBZIJCVKUHM-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(4-iodophenyl)ethan-1-ol
• IUPAC Traditional name: (1S)-1-(4-iodophenyl)ethanol
• Synonyms: (1S)-1-(4-iodophenyl)ethan-1-ol

Database IDs

• MDL Number: MFCD09863731
• PubChem SID: 164328069
• PubChem CID: 11390977

CALCULATED PROPERTIES

• Acid pKa: 14.774347
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5514154
• LogD (pH = 7.4): 2.5514154
• Log P: 2.5514154
• Molar Refractivity: 50.6552 cm^3
• Polarizability: 19.756367 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 2.536

Product Information

• Purity: 95%