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

• ChemBase ID: 291173
• Molecular Formular: C14H10BrF3O
• Molecular Mass: 331.1278096
• Monoisotopic Mass: 329.9867116
• SMILES: FC(c1ccc(Br)cc1OCc1ccccc1)(F)F
• Canonical SMILES: Brc1ccc(c(c1)OCc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C14H10BrF3O/c15-11-6-7-12(14(16,17)18)13(8-11)19-9-10-4-2-1-3-5-10/h1-8H,9H2
• InChIKey: CXZBDQXKMPHRCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)-4-bromo-1-(trifluoromethyl)benzene
• IUPAC Traditional name: 2-(benzyloxy)-4-bromo-1-(trifluoromethyl)benzene
• Synonyms: 2-(Benzyloxy)-4-bromo-1-(trifluoromethyl)benzene

Database IDs

• CAS Number: 1314987-55-7
• MDL Number: MFCD19684126
• PubChem SID: 180676704
• PubChem CID: 56776809

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.186649
• LogD (pH = 7.4): 5.186649
• Log P: 5.186649
• Molar Refractivity: 70.7303 cm^3
• Polarizability: 26.425503 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%