1,1-dichloro-1-(difluoromethoxy)-2,2,2-trifluoroethane

• ChemBase ID: 8943
• Molecular Formular: C3HCl2F5O
• Molecular Mass: 218.937456
• Monoisotopic Mass: 217.93246111
• SMILES: O(C(C(F)(F)F)(Cl)Cl)C(F)F
• Canonical SMILES: FC(OC(C(F)(F)F)(Cl)Cl)F
• InChI: InChI=1S/C3HCl2F5O/c4-2(5,3(8,9)10)11-1(6)7/h1H
• InChIKey: BBYDKNMVRSODJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dichloro-1-(difluoromethoxy)-2,2,2-trifluoroethane
• IUPAC Traditional name: 1,1-dichloro-1-(difluoromethoxy)-2,2,2-trifluoroethane
• Synonyms: 1,1-Dichloro-2,2,2-trifluoroethyl difluoromethyl ether 98%; 1,1-Dichloro-2,2,2-trifluoroethyl difluoromethyl ether

Database IDs

• CAS Number: 32778-07-7
• MDL Number: MFCD01320775
• PubChem SID: 160972250
• PubChem CID: 2736861

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2679157
• LogD (pH = 7.4): 3.2679157
• Log P: 3.2679157
• Molar Refractivity: 28.7062 cm^3
• Polarizability: 10.930914 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 60-61°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 99%