4-iodo-1,2-oxazole

• ChemBase ID: 67065
• Molecular Formular: C3H2INO
• Molecular Mass: 194.95855
• Monoisotopic Mass: 194.91811169
• SMILES: o1ncc(c1)I
• Canonical SMILES: Ic1conc1
• InChI: InChI=1S/C3H2INO/c4-3-1-5-6-2-3/h1-2H
• InChIKey: BKACOOKVHZFHEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-1,2-oxazole
• IUPAC Traditional name: 4-iodo-1,2-oxazole
• Synonyms: 4-Iodoisoxazole

Database IDs

• CAS Number: 847490-69-1
• MDL Number: MFCD09999222
• PubChem SID: 162032801
• PubChem CID: 22274060

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2667357
• LogD (pH = 7.4): 1.2667357
• Log P: 1.2667357
• Molar Refractivity: 30.8625 cm^3
• Polarizability: 11.88367 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%