(3R,4S)-1,1,2,2,3,4-hexafluorocyclobutane

• ChemBase ID: 11974
• Molecular Formular: C4H2F6
• Molecular Mass: 164.0490992
• Monoisotopic Mass: 164.00606938
• SMILES: C1(C([C@@H]([C@@H]1F)F)(F)F)(F)F
• Canonical SMILES: F[C@@H]1[C@H](F)C(C1(F)F)(F)F
• InChI: InChI=1S/C4H2F6/c5-1-2(6)4(9,10)3(1,7)8/h1-2H/t1-,2+
• InChIKey: LMSLTAIWOIYSGZ-XIXRPRMCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1,1,2,2,3,4-hexafluorocyclobutane
• IUPAC Traditional name: (3R,4S)-1,1,2,2,3,4-hexafluorocyclobutane
• Synonyms: cis-1,1,2,2,3,4-Hexafluorocyclobutane

Database IDs

• CAS Number: 22819-47-2
• MDL Number: MFCD03094205
• PubChem SID: 160975281
• PubChem CID: 2778245

CALCULATED PROPERTIES

• Acid pKa: 18.356508
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.9227991
• LogD (pH = 7.4): 1.9227991
• Log P: 1.9227991
• Molar Refractivity: 17.8768 cm^3
• Polarizability: 7.313292 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 63°C
• Density: 1.7780
• Refractive Index: 1.2985

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%