1-(2-chloroethoxy)-1,1,2,3,3,3-hexafluoropropane

• ChemBase ID: 97391
• Molecular Formular: C5H5ClF6O
• Molecular Mass: 230.5360192
• Monoisotopic Mass: 229.99331178
• SMILES: O(C(C(F)C(F)(F)F)(F)F)CCCl
• Canonical SMILES: ClCCOC(C(C(F)(F)F)F)(F)F
• InChI: InChI=1S/C5H5ClF6O/c6-1-2-13-5(11,12)3(7)4(8,9)10/h3H,1-2H2
• InChIKey: KPNVUOKUALXDDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethoxy)-1,1,2,3,3,3-hexafluoropropane
• IUPAC Traditional name: 1-(2-chloroethoxy)-1,1,2,3,3,3-hexafluoropropane
• Synonyms: 2-Chloroethyl 1,1,2,3,3,3-hexafluoropropyl ether

Database IDs

• CAS Number: 2926-99-0
• MDL Number: MFCD00155662
• PubChem SID: 162084000
• PubChem CID: 2782470

CALCULATED PROPERTIES

• Acid pKa: 14.990117
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8530312
• LogD (pH = 7.4): 2.853031
• Log P: 2.8530312
• Molar Refractivity: 32.6414 cm^3
• Polarizability: 12.349596 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120-121°C

Safety Information

• Storage Warning: Irritant