1-(benzyloxy)-4-(trifluoromethyl)benzene

• ChemBase ID: 94666
• Molecular Formular: C14H11F3O
• Molecular Mass: 252.2317496
• Monoisotopic Mass: 252.07619963
• SMILES: O(c1ccc(cc1)C(F)(F)F)Cc1ccccc1
• Canonical SMILES: FC(c1ccc(cc1)OCc1ccccc1)(F)F
• InChI: InChI=1S/C14H11F3O/c15-14(16,17)12-6-8-13(9-7-12)18-10-11-4-2-1-3-5-11/h1-9H,10H2
• InChIKey: SNRFAICCYVUTRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-4-(trifluoromethyl)benzene
• IUPAC Traditional name: 1-(benzyloxy)-4-(trifluoromethyl)benzene
• Synonyms: 1-Benzyloxy-4-(trifluoromethyl)benzene; Benzyl 4-(trifluoromethyl)phenyl ether; 4-(Benzyloxy)benzotrifluoride 98%

Database IDs

• CAS Number: 70097-65-3
• MDL Number: MFCD00275905
• PubChem SID: 162081320
• PubChem CID: 2798168

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4178963
• LogD (pH = 7.4): 4.4178963
• Log P: 4.4178963
• Molar Refractivity: 63.1075 cm^3
• Polarizability: 23.432539 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant