1-(2-bromoethoxy)-2-(2,2,2-trifluoroethoxy)benzene

• ChemBase ID: 291743
• Molecular Formular: C10H10BrF3O2
• Molecular Mass: 299.0844096
• Monoisotopic Mass: 297.98162622
• SMILES: FC(F)(F)COc1ccccc1OCCBr
• Canonical SMILES: BrCCOc1ccccc1OCC(F)(F)F
• InChI: InChI=1S/C10H10BrF3O2/c11-5-6-15-8-3-1-2-4-9(8)16-7-10(12,13)14/h1-4H,5-7H2
• InChIKey: BPRQLNDSURZFSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethoxy)-2-(2,2,2-trifluoroethoxy)benzene
• IUPAC Traditional name: 1-(2-bromoethoxy)-2-(2,2,2-trifluoroethoxy)benzene
• Synonyms: 1-(2-Bromoethoxy)-2-(2,2,2-trifluoroethoxy)benzene

Database IDs

• CAS Number: 160969-00-6
• MDL Number: MFCD12964172
• PubChem SID: 180677274
• PubChem CID: 20094335

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4629846
• LogD (pH = 7.4): 3.4629846
• Log P: 3.4629846
• Molar Refractivity: 56.7613 cm^3
• Polarizability: 21.456598 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 19.856316

PROPERTIES

Product Information

• Purity: 95+%