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

• ChemBase ID: 11983
• Molecular Formular: C4HCl3F6O
• Molecular Mass: 285.3995592
• Monoisotopic Mass: 283.89971701
• SMILES: O(C(F)(C(C(F)(F)F)F)F)C(Cl)(Cl)Cl
• Canonical SMILES: FC(C(OC(Cl)(Cl)Cl)(F)F)C(F)(F)F
• InChI: InChI=1S/C4HCl3F6O/c5-4(6,7)14-3(12,13)1(8)2(9,10)11/h1H
• InChIKey: CPUOWSYOQOXXNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,3,3-hexafluoro-3-(trichloromethoxy)propane
• IUPAC Traditional name: 1,1,1,2,3,3-hexafluoro-3-(trichloromethoxy)propane
• Synonyms: 1,1,2,3,3,3-Hexafluoropropyl trichloromethyl ether

Database IDs

• CAS Number: 56860-83-4
• MDL Number: MFCD03094226
• PubChem SID: 160975290
• PubChem CID: 2778289

CALCULATED PROPERTIES

• Acid pKa: 14.963168
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.640092
• LogD (pH = 7.4): 4.640092
• Log P: 4.640092
• Molar Refractivity: 19.9052 cm^3
• Polarizability: 14.681944 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 98%