2-(iodomethyl)oxetane

• ChemBase ID: 52887
• Molecular Formular: C4H7IO
• Molecular Mass: 198.00225
• Monoisotopic Mass: 197.95416284
• SMILES: O1CCC1CI
• Canonical SMILES: ICC1CCO1
• InChI: InChI=1S/C4H7IO/c5-3-4-1-2-6-4/h4H,1-3H2
• InChIKey: JVPHNTROOBLPKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(iodomethyl)oxetane
• IUPAC Traditional name: 2-(iodomethyl)oxetane
• Synonyms: 2-(Iodomethyl)oxetane

Database IDs

• CAS Number: 121138-00-9
• MDL Number: MFCD11226849
• PubChem SID: 162057650
• PubChem CID: 49757971

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1971067
• LogD (pH = 7.4): 1.1971067
• Log P: 1.1971067
• Molar Refractivity: 33.3086 cm^3
• Polarizability: 13.295264 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%