5-(4-iodophenyl)-1,2-oxazole

• ChemBase ID: 80607
• Molecular Formular: C9H6INO
• Molecular Mass: 271.05451
• Monoisotopic Mass: 270.94941182
• SMILES: n1ccc(o1)c1ccc(cc1)I
• Canonical SMILES: Ic1ccc(cc1)c1ccno1
• InChI: InChI=1S/C9H6INO/c10-8-3-1-7(2-4-8)9-5-6-11-12-9/h1-6H
• InChIKey: TYNWYXFACGRXMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-iodophenyl)-1,2-oxazole
• IUPAC Traditional name: 5-(4-iodophenyl)-1,2-oxazole
• Synonyms: 5-(4-Iodophenyl)isoxazole

Database IDs

• CAS Number: 160377-48-0
• MDL Number: MFCD02681898
• PubChem SID: 162067727
• PubChem CID: 2776370

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8339598
• LogD (pH = 7.4): 2.8339622
• Log P: 2.8339622
• Molar Refractivity: 55.8762 cm^3
• Polarizability: 22.326817 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Light Sensitive

Product Information

• Purity: 97%