2-(1,1,2,2-tetrafluoroethoxy)naphthalene

• ChemBase ID: 99232
• Molecular Formular: C12H8F4O
• Molecular Mass: 244.1849328
• Monoisotopic Mass: 244.05112776
• SMILES: O(c1ccc2c(c1)cccc2)C(F)(F)C(F)F
• Canonical SMILES: FC(C(Oc1ccc2c(c1)cccc2)(F)F)F
• InChI: InChI=1S/C12H8F4O/c13-11(14)12(15,16)17-10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H
• InChIKey: WIZIHZWINSXQHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1,2,2-tetrafluoroethoxy)naphthalene
• IUPAC Traditional name: 2-(1,1,2,2-tetrafluoroethoxy)naphthalene
• Synonyms: 2-(1,1,2,2-Tetrafluoroethoxy)naphthalene 95%

Database IDs

• MDL Number: MFCD00042429
• PubChem SID: 162085519
• PubChem CID: 76042

CALCULATED PROPERTIES

• Acid pKa: 18.81184
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.119526
• LogD (pH = 7.4): 4.119526
• Log P: 4.119526
• Molar Refractivity: 54.0969 cm^3
• Polarizability: 21.133936 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 28-30°C
• Flash Point: >100°C

Safety Information

• Storage Warning: Toxic