1,4-bis(trifluoromethyl)naphthalene

• ChemBase ID: 66147
• Molecular Formular: C12H6F6
• Molecular Mass: 264.1664592
• Monoisotopic Mass: 264.03736951
• SMILES: c1(ccc(c2ccccc12)C(F)(F)F)C(F)(F)F
• Canonical SMILES: FC(c1ccc(c2c1cccc2)C(F)(F)F)(F)F
• InChI: InChI=1S/C12H6F6/c13-11(14,15)9-5-6-10(12(16,17)18)8-4-2-1-3-7(8)9/h1-6H
• InChIKey: ZNVGIJXGUXKCNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(trifluoromethyl)naphthalene
• IUPAC Traditional name: 1,4-bis(trifluoromethyl)naphthalene
• Synonyms: 1,4-Bis(trifluoromethyl)naphthalene

Database IDs

• MDL Number: MFCD12546938
• PubChem SID: 162031886
• PubChem CID: 12363809

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.7184196
• LogD (pH = 7.4): 4.7184196
• Log P: 4.7184196
• Molar Refractivity: 54.4556 cm^3
• Polarizability: 20.137392 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%