1,1,2,2,3,3-hexafluoro-1-(trifluoromethoxy)propane

• ChemBase ID: 99031
• Molecular Formular: C4HF9O
• Molecular Mass: 236.0357688
• Monoisotopic Mass: 235.98836863
• SMILES: O(C(F)(F)F)C(F)(C(C(F)F)(F)F)F
• Canonical SMILES: FC(C(C(OC(F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C4HF9O/c5-1(6)2(7,8)3(9,10)14-4(11,12)13/h1H
• InChIKey: GGGJFCBJUNVNMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2,2,3,3-hexafluoro-1-(trifluoromethoxy)propane
• IUPAC Traditional name: 1,1,2,2,3,3-hexafluoro-1-(trifluoromethoxy)propane
• Synonyms: 1,1,2,2,3,3-Hexafluoro-1-(trifluoromethoxy)propane; 1H-Perfluoro(4-oxapentane)

Database IDs

• CAS Number: 67490-36-2
• PubChem SID: 162085332
• PubChem CID: 45075664

CALCULATED PROPERTIES

• Acid pKa: 19.438456
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7284493
• LogD (pH = 7.4): 3.7284493
• Log P: 3.7284493
• Molar Refractivity: 19.4131 cm^3
• Polarizability: 9.245452 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 23-34°C
• Flash Point: none°C

Safety Information

• Storage Warning: Irritant