3,3-bis(fluoromethyl)oxetane

• ChemBase ID: 63882
• Molecular Formular: C5H8F2O
• Molecular Mass: 122.1132264
• Monoisotopic Mass: 122.05432132
• SMILES: FCC1(COC1)CF
• Canonical SMILES: FCC1(CF)COC1
• InChI: InChI=1S/C5H8F2O/c6-1-5(2-7)3-8-4-5/h1-4H2
• InChIKey: MSXYVRFANVULOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-bis(fluoromethyl)oxetane
• IUPAC Traditional name: 3,3-bis(fluoromethyl)oxetane
• Synonyms: 3,3-Bis(Fluoromethyl)oxetane

Database IDs

• CAS Number: 338-61-4
• MDL Number: MFCD17170024
• PubChem SID: 162029621
• PubChem CID: 12603408

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.20530061
• LogD (pH = 7.4): 0.20530061
• Log P: 0.20530061
• Molar Refractivity: 24.8334 cm^3
• Polarizability: 9.555011 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%