1-(benzyloxy)-4-(2,2,2-trifluoroethoxy)benzene

• ChemBase ID: 94676
• Molecular Formular: C15H13F3O2
• Molecular Mass: 282.2577296
• Monoisotopic Mass: 282.08676432
• SMILES: O(c1ccc(cc1)OCc1ccccc1)CC(F)(F)F
• Canonical SMILES: FC(COc1ccc(cc1)OCc1ccccc1)(F)F
• InChI: InChI=1S/C15H13F3O2/c16-15(17,18)11-20-14-8-6-13(7-9-14)19-10-12-4-2-1-3-5-12/h1-9H,10-11H2
• InChIKey: ZDJCEZWOTFPSHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-4-(2,2,2-trifluoroethoxy)benzene
• IUPAC Traditional name: 1-(benzyloxy)-4-(2,2,2-trifluoroethoxy)benzene
• Synonyms: 1-(Benzyloxy)-4-(2,2,2-trifluoroethoxy)benzene 98%

Database IDs

• CAS Number: 200956-20-3
• MDL Number: MFCD04972669
• PubChem SID: 162081330
• PubChem CID: 22737374

CALCULATED PROPERTIES

• Acid pKa: 19.858774
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3374724
• LogD (pH = 7.4): 4.3374724
• Log P: 4.3374724
• Molar Refractivity: 69.0471 cm^3
• Polarizability: 26.003994 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant