2-(trifluoromethyl)naphthalene

• ChemBase ID: 66135
• Molecular Formular: C11H7F3
• Molecular Mass: 196.1684896
• Monoisotopic Mass: 196.04998488
• SMILES: c1c(ccc2ccccc12)C(F)(F)F
• Canonical SMILES: FC(c1ccc2c(c1)cccc2)(F)F
• InChI: InChI=1S/C11H7F3/c12-11(13,14)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H
• InChIKey: PKMYQFCVFSVGAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)naphthalene
• IUPAC Traditional name: 2-(trifluoromethyl)naphthalene
• Synonyms: 2-(Trifluoromethyl)naphthalene

Database IDs

• MDL Number: MFCD12546936
• PubChem SID: 162031874
• PubChem CID: 10856389

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8405712
• LogD (pH = 7.4): 3.8405712
• Log P: 3.8405712
• Molar Refractivity: 48.4819 cm^3
• Polarizability: 18.753708 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%