2-hydroxy-1-(4-iodophenyl)ethan-1-one

• ChemBase ID: 294081
• Molecular Formular: C8H7IO2
• Molecular Mass: 262.04445
• Monoisotopic Mass: 261.94907746
• SMILES: Ic1ccc(C(=O)CO)cc1
• Canonical SMILES: OCC(=O)c1ccc(cc1)I
• InChI: InChI=1S/C8H7IO2/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4,10H,5H2
• InChIKey: LRMMTBOVAYKZAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-1-(4-iodophenyl)ethan-1-one
• IUPAC Traditional name: 2-hydroxy-1-(4-iodophenyl)ethanone
• Synonyms: 2-Hydroxy-1-(4-iodophenyl)ethanone

Database IDs

• CAS Number: 78812-64-3
• MDL Number: MFCD07778989
• PubChem SID: 180679612
• PubChem CID: 12870186

CALCULATED PROPERTIES

• Acid pKa: 13.784846
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6425898
• LogD (pH = 7.4): 1.6425896
• Log P: 1.6425898
• Molar Refractivity: 51.5255 cm^3
• Polarizability: 19.926558 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%