(trifluoromethoxy)ethane

• ChemBase ID: 11927
• Molecular Formular: C3H5F3O
• Molecular Mass: 114.0664096
• Monoisotopic Mass: 114.02924944
• SMILES: O(CC)C(F)(F)F
• Canonical SMILES: CCOC(F)(F)F
• InChI: InChI=1S/C3H5F3O/c1-2-7-3(4,5)6/h2H2,1H3
• InChIKey: ZPVFXWAIPNKSLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (trifluoromethoxy)ethane
• IUPAC Traditional name: (trifluoromethoxy)ethane
• Synonyms: Ethyl trifluoromethyl ether

Database IDs

• CAS Number: 690-22-2
• MDL Number: MFCD03094224
• PubChem SID: 160975234
• PubChem CID: 69646

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0701401
• LogD (pH = 7.4): 2.0701401
• Log P: 2.0701401
• Molar Refractivity: 14.3682 cm^3
• Polarizability: 6.755719 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%