1-(1,1,2,2-tetrafluoroethoxy)butane

• ChemBase ID: 94321
• Molecular Formular: C6H10F4O
• Molecular Mass: 174.1366128
• Monoisotopic Mass: 174.06677782
• SMILES: O(C(C(F)F)(F)F)CCCC
• Canonical SMILES: CCCCOC(C(F)F)(F)F
• InChI: InChI=1S/C6H10F4O/c1-2-3-4-11-6(9,10)5(7)8/h5H,2-4H2,1H3
• InChIKey: CIVGBESMFDRXNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,1,2,2-tetrafluoroethoxy)butane
• IUPAC Traditional name: 1-(1,1,2,2-tetrafluoroethoxy)butane
• Synonyms: n-Butyl 1,1,2,2-tetrafluoroethyl ether 97%

Database IDs

• CAS Number: 358-37-2
• MDL Number: MFCD00042107
• PubChem SID: 162080975
• PubChem CID: 9659

CALCULATED PROPERTIES

• Acid pKa: 18.88315
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.762923
• LogD (pH = 7.4): 2.762923
• Log P: 2.762923
• Molar Refractivity: 32.0116 cm^3
• Polarizability: 11.942984 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 49°C/113mm
• Density: 1.1147
• Refractive Index: 1.3285

Safety Information

• Storage Warning: Flammable