1-(trifluoromethyl)-2-{2-[2-(trifluoromethyl)phenyl]ethyl}benzene

• ChemBase ID: 6429
• Molecular Formular: C16H12F6
• Molecular Mass: 318.2568992
• Monoisotopic Mass: 318.0843197
• SMILES: c1(CCc2c(cccc2)C(F)(F)F)c(cccc1)C(F)(F)F
• Canonical SMILES: FC(c1ccccc1CCc1ccccc1C(F)(F)F)(F)F
• InChI: InChI=1S/C16H12F6/c17-15(18,19)13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)16(20,21)22/h1-8H,9-10H2
• InChIKey: OBMDBKNYJGWWJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(trifluoromethyl)-2-{2-[2-(trifluoromethyl)phenyl]ethyl}benzene
• IUPAC Traditional name: 1-(trifluoromethyl)-2-{2-[2-(trifluoromethyl)phenyl]ethyl}benzene
• Synonyms: 1,2-Bis[2'-(trifluoromethyl)phenyl]ethane; 1,2-Bis[2'-(trifluoromethyl)phenyl]ethane 97%; 2,2'-Bis(trifluoromethyl)dibenzyl; 1,2-Bis[2-(trifluoromethyl)phenyl]ethane; 1,2-二[2-(三氟甲基)苯基]乙烷

Database IDs

• CAS Number: 287172-66-1
• MDL Number: MFCD01631639
• PubChem SID: 160969736
• PubChem CID: 2773232

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.2653055
• LogD (pH = 7.4): 6.2653055
• Log P: 6.2653055
• Molar Refractivity: 72.3436 cm^3
• Polarizability: 25.724836 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 74-75°C; 74-76°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97+%