1-bromo-6-(trifluoromethyl)naphthalene

• ChemBase ID: 797980
• Molecular Formular: C11H6BrF3
• Molecular Mass: 275.0645496
• Monoisotopic Mass: 273.96049685
• SMILES: c1cc2c(cc1C(F)(F)F)cccc2Br
• Canonical SMILES: Brc1cccc2c1ccc(c2)C(F)(F)F
• InChI: InChI=1S/C11H6BrF3/c12-10-3-1-2-7-6-8(11(13,14)15)4-5-9(7)10/h1-6H
• InChIKey: SASWADBSZGOQTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-6-(trifluoromethyl)naphthalene
• IUPAC Traditional name: 1-bromo-6-(trifluoromethyl)naphthalene
• Synonyms: 1-Bromo-6-trifluoromethyl-naphthalene

Database IDs

• CAS Number: 117539-60-3

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.6093235
• LogD (pH = 7.4): 4.6093235
• Log P: 4.6093235
• Molar Refractivity: 56.1047 cm^3
• Polarizability: 21.71972 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%