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

• ChemBase ID: 99182
• Molecular Formular: C8H6BrF3O
• Molecular Mass: 255.0318496
• Monoisotopic Mass: 253.95541147
• SMILES: Brc1c(cccc1)OCC(F)(F)F
• Canonical SMILES: Brc1ccccc1OCC(F)(F)F
• InChI: InChI=1S/C8H6BrF3O/c9-6-3-1-2-4-7(6)13-5-8(10,11)12/h1-4H,5H2
• InChIKey: KCDNGJIKOVCQKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-(2,2,2-trifluoroethoxy)benzene
• IUPAC Traditional name: 1-bromo-2-(2,2,2-trifluoroethoxy)benzene
• Synonyms: 1-Bromo-2-(2,2,2-trifluoroethoxy)benzene; 2-(2,2,2-Trifluoroethoxy)bromobenzene

Database IDs

• CAS Number: 218610-57-2
• PubChem SID: 162085473
• PubChem CID: 22615479

CALCULATED PROPERTIES

• Acid pKa: 19.857752
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5394235
• LogD (pH = 7.4): 3.5394235
• Log P: 3.5394235
• Molar Refractivity: 45.5941 cm^3
• Polarizability: 17.22646 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant