1-fluoro-4-(1,1,2,2-tetrafluoroethoxy)benzene

• ChemBase ID: 94914
• Molecular Formular: C8H5F5O
• Molecular Mass: 212.116716
• Monoisotopic Mass: 212.02605588
• SMILES: O(c1ccc(cc1)F)C(C(F)F)(F)F
• Canonical SMILES: Fc1ccc(cc1)OC(C(F)F)(F)F
• InChI: InChI=1S/C8H5F5O/c9-5-1-3-6(4-2-5)14-8(12,13)7(10)11/h1-4,7H
• InChIKey: HGSJHYRBXANKCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-(1,1,2,2-tetrafluoroethoxy)benzene
• IUPAC Traditional name: 1-fluoro-4-(1,1,2,2-tetrafluoroethoxy)benzene
• Synonyms: 1-Fluoro-4-(1,1,2,2-tetrafluoroethoxy)benzene

Database IDs

• MDL Number: MFCD08059513
• PubChem SID: 162081568
• PubChem CID: 14453332

CALCULATED PROPERTIES

• Acid pKa: 18.811844
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2727509
• LogD (pH = 7.4): 3.2727509
• Log P: 3.2727509
• Molar Refractivity: 37.8631 cm^3
• Polarizability: 13.959301 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant