2-(4-iodophenyl)-1,3-oxazole

• ChemBase ID: 88611
• Molecular Formular: C9H6INO
• Molecular Mass: 271.05451
• Monoisotopic Mass: 270.94941182
• SMILES: o1c(ncc1)c1ccc(cc1)I
• Canonical SMILES: Ic1ccc(cc1)c1ncco1
• InChI: InChI=1S/C9H6INO/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-6H
• InChIKey: BJNRAXNXFISPNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-iodophenyl)-1,3-oxazole
• IUPAC Traditional name: 2-(4-iodophenyl)-1,3-oxazole
• Synonyms: 4-(1,3-Oxazol-2-yl)iodobenzene; 2-(4-Iodophenyl)-1,3-oxazole; 2-(4-IODO-PHENYL)-OXAZOLE

Database IDs

• CAS Number: 195436-88-5
• MDL Number: MFCD04973402
• PubChem SID: 162075533
• PubChem CID: 9860258

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8688474
• LogD (pH = 7.4): 2.868852
• Log P: 2.868852
• Molar Refractivity: 65.2315 cm^3
• Polarizability: 21.705957 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.142

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95%; 98%