1-fluoro-4-(trifluoromethyl)naphthalene

• ChemBase ID: 29914
• Molecular Formular: C11H6F4
• Molecular Mass: 214.1589528
• Monoisotopic Mass: 214.04056307
• SMILES: c1(ccc(c2ccccc12)C(F)(F)F)F
• Canonical SMILES: Fc1ccc(c2c1cccc2)C(F)(F)F
• InChI: InChI=1S/C11H6F4/c12-10-6-5-9(11(13,14)15)7-3-1-2-4-8(7)10/h1-6H
• InChIKey: BCGWWFQBBDMGGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-fluoro-4-(trifluoromethyl)naphthalene
• IUPAC Traditional name: 1-fluoro-4-(trifluoromethyl)naphthalene
• Synonyms: 1-Fluoro-4-(trifluoromethyl)naphthalene

Database IDs

• CAS Number: 59080-13-6
• MDL Number: MFCD11226520
• PubChem SID: 160993221
• PubChem CID: 12476060

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.983273
• LogD (pH = 7.4): 3.983273
• Log P: 3.983273
• Molar Refractivity: 48.6983 cm^3
• Polarizability: 18.540499 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%