3-iodooxolane

• ChemBase ID: 63352
• Molecular Formular: C4H7IO
• Molecular Mass: 198.00225
• Monoisotopic Mass: 197.95416284
• SMILES: C1COCC1I
• Canonical SMILES: IC1COCC1
• InChI: InChI=1S/C4H7IO/c5-4-1-2-6-3-4/h4H,1-3H2
• InChIKey: BKIQORJIKOPRCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodooxolane
• IUPAC Traditional name: 3-iodooxolane
• Synonyms: 3-Iodotetrahydrofuran; 3-Iodo-tetrahydro-furan

Database IDs

• CAS Number: 121138-01-0
• MDL Number: MFCD09878873
• PubChem SID: 162029091
• PubChem CID: 22139264

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1712824
• LogD (pH = 7.4): 1.1712824
• Log P: 1.1712824
• Molar Refractivity: 33.2808 cm^3
• Polarizability: 13.297631 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 96%; 97%