3-(bromomethyl)-3-fluorooxetane

• ChemBase ID: 65406
• Molecular Formular: C4H6BrFO
• Molecular Mass: 168.9922432
• Monoisotopic Mass: 167.95860503
• SMILES: C1(COC1)(CBr)F
• Canonical SMILES: BrCC1(F)COC1
• InChI: InChI=1S/C4H6BrFO/c5-1-4(6)2-7-3-4/h1-3H2
• InChIKey: NJZVKJVPHVROMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(bromomethyl)-3-fluorooxetane
• IUPAC Traditional name: 3-(bromomethyl)-3-fluorooxetane
• Synonyms: 3-(Bromomethyl)-3-fluorooxetane

Database IDs

• CAS Number: 865451-86-1
• MDL Number: MFCD18909285
• PubChem SID: 162031145
• PubChem CID: 22160800

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9875351
• LogD (pH = 7.4): 0.9875351
• Log P: 0.9875351
• Molar Refractivity: 27.5303 cm^3
• Polarizability: 10.940412 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%