1-benzyl-3-(trifluoromethyl)benzene

• ChemBase ID: 66058
• Molecular Formular: C14H11F3
• Molecular Mass: 236.2323496
• Monoisotopic Mass: 236.08128501
• SMILES: c1ccc(cc1C(F)(F)F)Cc1ccccc1
• Canonical SMILES: FC(c1cccc(c1)Cc1ccccc1)(F)F
• InChI: InChI=1S/C14H11F3/c15-14(16,17)13-8-4-7-12(10-13)9-11-5-2-1-3-6-11/h1-8,10H,9H2
• InChIKey: SHNGXCGDFPNOCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-benzyl-3-(trifluoromethyl)benzene
• Synonyms: 3-Benzylbenzotrifluoride

Database IDs

• CAS Number: 34239-04-8
• MDL Number: MFCD14525510
• PubChem SID: 162031797
• PubChem CID: 522575

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.9428883
• LogD (pH = 7.4): 4.9428883
• Log P: 4.9428883
• Molar Refractivity: 61.7689 cm^3
• Polarizability: 22.634865 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 261°C
• Density: 1.167
• Refractive Index: 1.51

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%