3-fluoro-3-nitrooxetane

• ChemBase ID: 63934
• Molecular Formular: C3H4FNO3
• Molecular Mass: 121.0671632
• Monoisotopic Mass: 121.01752121
• SMILES: FC1([N+](=O)[O-])COC1
• Canonical SMILES: FC1(COC1)[N+](=O)[O-]
• InChI: InChI=1S/C3H4FNO3/c4-3(5(6)7)1-8-2-3/h1-2H2
• InChIKey: KCZHGYABOZIKBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-3-nitrooxetane
• IUPAC Traditional name: 3-fluoro-3-nitrooxetane
• Synonyms: 3-Fluoro-3-nitrooxetane

Database IDs

• CAS Number: 70187-44-9
• MDL Number: MFCD17170026
• PubChem SID: 162029673
• PubChem CID: 12683277

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.43144807
• LogD (pH = 7.4): 0.43144807
• Log P: 0.43144807
• Molar Refractivity: 21.4187 cm^3
• Polarizability: 8.291345 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%