3-chloro-2,2,3-trifluoro-4,4-bis(trifluoromethyl)oxetane

• ChemBase ID: 97299
• Molecular Formular: C5ClF9O
• Molecular Mass: 282.4915288
• Monoisotopic Mass: 281.94939628
• SMILES: O1C(C(C1(C(F)(F)F)C(F)(F)F)(Cl)F)(F)F
• Canonical SMILES: FC(C1(OC(C1(F)Cl)(F)F)C(F)(F)F)(F)F
• InChI: InChI=1S/C5ClF9O/c6-2(7)1(3(8,9)10,4(11,12)13)16-5(2,14)15
• InChIKey: MZFYDPWOBWSYTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2,2,3-trifluoro-4,4-bis(trifluoromethyl)oxetane
• IUPAC Traditional name: 3-chloro-2,2,3-trifluoro-4,4-bis(trifluoromethyl)oxetane
• Synonyms: 2,2-Bis(trifluoromethyl)-x-chlorotrifluorooxetane

Database IDs

• PubChem SID: 162105021
• PubChem CID: 15184876

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8289614
• LogD (pH = 7.4): 3.8289614
• Log P: 3.8289614
• Molar Refractivity: 31.6551 cm^3
• Polarizability: 12.182465 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 52-57°C/723.7mm
• Flash Point: none°C

Safety Information

• Storage Warning: Irritant

DETAILS

Apollo Scientific Ltd - PC4290

Approximately 50:50 mixture of isomers where x= 3 and 4. Approximately 50:50 mixture of isomers, x= 3,4