1-[chloro(fluoro)methoxy]-1,1,2,3,3,3-hexafluoropropane

• ChemBase ID: 11980
• Molecular Formular: C4H2ClF7O
• Molecular Mass: 234.4999024
• Monoisotopic Mass: 233.9682399
• SMILES: O(C(F)(C(C(F)(F)F)F)F)C(F)Cl
• Canonical SMILES: FC(OC(C(C(F)(F)F)F)(F)F)Cl
• InChI: InChI=1S/C4H2ClF7O/c5-2(7)13-4(11,12)1(6)3(8,9)10/h1-2H
• InChIKey: GPRYVSOUOYKCHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[chloro(fluoro)methoxy]-1,1,2,3,3,3-hexafluoropropane
• IUPAC Traditional name: 1-[chloro(fluoro)methoxy]-1,1,2,3,3,3-hexafluoropropane
• Synonyms: 1,1,2,3,3,3-Hexafluoropropyl chlorofluoromethyl ether

Database IDs

• CAS Number: 56860-86-7
• MDL Number: MFCD03094548
• PubChem SID: 160975287
• PubChem CID: 2778845

CALCULATED PROPERTIES

• Acid pKa: 14.963783
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.321986
• LogD (pH = 7.4): 3.321986
• Log P: 3.321986
• Molar Refractivity: 28.1418 cm^3
• Polarizability: 10.849639 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70-71°C

Safety Information

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

Product Information

• Purity: 97%