2-[bis(2,2,2-trifluoroethoxy)methoxy]-1,1,1-trifluoroethane

• ChemBase ID: 13673
• Molecular Formular: C7H7F9O3
• Molecular Mass: 310.1143088
• Monoisotopic Mass: 310.02514806
• SMILES: O(C(OCC(F)(F)F)OCC(F)(F)F)CC(F)(F)F
• Canonical SMILES: FC(COC(OCC(F)(F)F)OCC(F)(F)F)(F)F
• InChI: InChI=1S/C7H7F9O3/c8-5(9,10)1-17-4(18-2-6(11,12)13)19-3-7(14,15)16/h4H,1-3H2
• InChIKey: IESBVSNCDNHMSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[bis(2,2,2-trifluoroethoxy)methoxy]-1,1,1-trifluoroethane
• IUPAC Traditional name: 2-[bis(2,2,2-trifluoroethoxy)methoxy]-1,1,1-trifluoroethane
• Synonyms: Tris[(trifluoroethoxy)methane]; Tris(2,2,2-trifluoroethyl)orthoformate 97%

Database IDs

• CAS Number: 58244-27-2
• MDL Number: MFCD04973415
• PubChem SID: 160976980
• PubChem CID: 3685970

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6087303
• LogD (pH = 7.4): 3.6087303
• Log P: 3.6087303
• Molar Refractivity: 41.6887 cm^3
• Polarizability: 15.693555 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 144-146°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 99%