1-(2,2,2-trifluoroethyl)naphthalene

• ChemBase ID: 97903
• Molecular Formular: C12H9F3
• Molecular Mass: 210.1950696
• Monoisotopic Mass: 210.06563495
• SMILES: FC(Cc1cccc2c1cccc2)(F)F
• Canonical SMILES: FC(Cc1cccc2c1cccc2)(F)F
• InChI: InChI=1S/C12H9F3/c13-12(14,15)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2
• InChIKey: FGNQRMSPLBWPDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2,2-trifluoroethyl)naphthalene
• IUPAC Traditional name: 1-(2,2,2-trifluoroethyl)naphthalene
• Synonyms: 2-(Naphth-1-yl)-1,1,1-trifluoroethane; 1-(2,2,2-Trifluoroethyl)naphthalene

Database IDs

• CAS Number: 123228-02-4
• PubChem SID: 162084404
• PubChem CID: 14297327

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.110874
• LogD (pH = 7.4): 4.110874
• Log P: 4.110874
• Molar Refractivity: 52.9337 cm^3
• Polarizability: 20.519217 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-57°C

Safety Information

• Storage Warning: Harmful/Irritant