(difluoromethoxy)trifluoromethane

• ChemBase ID: 97057
• Molecular Formular: C2HF5O
• Molecular Mass: 136.020756
• Monoisotopic Mass: 135.99475575
• SMILES: O(C(F)F)C(F)(F)F
• Canonical SMILES: FC(OC(F)(F)F)F
• InChI: InChI=1S/C2HF5O/c3-1(4)8-2(5,6)7/h1H
• InChIKey: ACYQYBAHTSKBLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (difluoromethoxy)trifluoromethane
• IUPAC Traditional name: pentafluoromethyl ether
• Synonyms: Pentafluorodimethyl ether 90%

Database IDs

• CAS Number: 3822-68-2
• MDL Number: MFCD00042096
• PubChem SID: 162083684
• PubChem CID: 77443

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6400905
• LogD (pH = 7.4): 2.6400905
• Log P: 2.6400905
• Molar Refractivity: 9.6285 cm^3
• Polarizability: 5.409203 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: -36°C

DETAILS

Apollo Scientific Ltd - PC3850

Cylinder - 1/4" NPT connection