3,3,4,4-tetrafluoro-1,2-dimethoxycyclobut-1-ene

• ChemBase ID: 100474
• Molecular Formular: C6H6F4O2
• Molecular Mass: 186.1042528
• Monoisotopic Mass: 186.03039231
• SMILES: O(C1=C(OC)C(C1(F)F)(F)F)C
• Canonical SMILES: COC1=C(OC)C(C1(F)F)(F)F
• InChI: InChI=1S/C6H6F4O2/c1-11-3-4(12-2)6(9,10)5(3,7)8/h1-2H3
• InChIKey: PJEGONMRIIERFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4-tetrafluoro-1,2-dimethoxycyclobut-1-ene
• IUPAC Traditional name: 3,3,4,4-tetrafluoro-1,2-dimethoxycyclobut-1-ene
• Synonyms: 3,3,4,4-Tetrafluoro-1,2-dimethoxycyclobutene 97%

Database IDs

• CAS Number: 361-82-0
• MDL Number: MFCD08458110
• PubChem SID: 162087415
• PubChem CID: 21731276

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8124621
• LogD (pH = 7.4): 0.8124621
• Log P: 0.8124621
• Molar Refractivity: 32.9416 cm^3
• Polarizability: 11.858025 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -0.5 to 0°C
• Boiling Point: 47.4/15mm Hg°C