2,4-diiodo-1,3-oxazole

• ChemBase ID: 144429
• Molecular Formular: C3HI2NO
• Molecular Mass: 320.85508
• Monoisotopic Mass: 320.81475966
• SMILES: c1c(nc(o1)I)I
• Canonical SMILES: Ic1occ(n1)I
• InChI: InChI=1S/C3HI2NO/c4-2-1-7-3(5)6-2/h1H
• InChIKey: VADMQUDKNXZWFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diiodo-1,3-oxazole
• IUPAC Traditional name: 2,4-diiodo-1,3-oxazole
• Synonyms: 2,4-Diiodooxazole

Database IDs

• CAS Number: 1037597-73-1
• MDL Number: MFCD18785731
• PubChem SID: 162238644
• PubChem CID: 24999692

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9279939
• LogD (pH = 7.4): 1.9279939
• Log P: 1.9279939
• Molar Refractivity: 42.0684 cm^3
• Polarizability: 17.762371 Å^3
• Polar Surface Area: 26.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-103 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C3HI2NO

DETAILS

Sigma Aldrich - 737984

Packaging
500 mg in glass bottle