2-methyl-1-(trifluoromethyl)naphthalene

• ChemBase ID: 97924
• Molecular Formular: C12H9F3
• Molecular Mass: 210.1950696
• Monoisotopic Mass: 210.06563495
• SMILES: FC(c1c(ccc2ccccc12)C)(F)F
• Canonical SMILES: Cc1ccc2c(c1C(F)(F)F)cccc2
• InChI: InChI=1S/C12H9F3/c1-8-6-7-9-4-2-3-5-10(9)11(8)12(13,14)15/h2-7H,1H3
• InChIKey: QJFQFTLZVOINSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-(trifluoromethyl)naphthalene
• IUPAC Traditional name: 2-methyl-1-(trifluoromethyl)naphthalene
• Synonyms: 2-Methyl-1-(trifluoromethyl)naphthalene 95%

Database IDs

• CAS Number: 70109-82-9
• PubChem SID: 162084411
• PubChem CID: 12476064

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3539925
• LogD (pH = 7.4): 4.3539925
• Log P: 4.3539925
• Molar Refractivity: 53.5231 cm^3
• Polarizability: 20.51232 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 77-79°C/3mm
• Density: 1.25
• Refractive Index: 1.5471

Safety Information

• Storage Warning: Harmful/Irritant