1-(benzyloxy)-3-(trifluoromethyl)benzene

• ChemBase ID: 9914
• Molecular Formular: C14H11F3O
• Molecular Mass: 252.2317496
• Monoisotopic Mass: 252.07619963
• SMILES: c1cc(cc(c1)C(F)(F)F)OCc1ccccc1
• Canonical SMILES: FC(c1cccc(c1)OCc1ccccc1)(F)F
• InChI: InChI=1S/C14H11F3O/c15-14(16,17)12-7-4-8-13(9-12)18-10-11-5-2-1-3-6-11/h1-9H,10H2
• InChIKey: KFUXJOLIPMQFEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-3-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(benzyloxy)-3-(trifluoromethyl)benzene
• Synonyms: 3-Benzyloxybenzotrifluoride; 3-Benzyloxybenzotrifluoride 97%

Database IDs

• CAS Number: 70097-64-2
• MDL Number: MFCD01310785
• PubChem SID: 160973221
• PubChem CID: 2735991

CALCULATED PROPERTIES

• Log P: 4.4178963
• Molar Refractivity: 63.1075 cm^3
• Polarizability: 23.43263 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4178963
• LogD (pH = 7.4): 4.4178963

PROPERTIES

Physical Property

• Melting Point: 65-67°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false