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

• ChemBase ID: 284226
• Molecular Formular: C8H6BrF3O
• Molecular Mass: 255.0318496
• Monoisotopic Mass: 253.95541147
• SMILES: C(COc1ccc(Br)cc1)(F)(F)F
• Canonical SMILES: FC(COc1ccc(cc1)Br)(F)F
• InChI: InChI=1S/C8H6BrF3O/c9-6-1-3-7(4-2-6)13-5-8(10,11)12/h1-4H,5H2
• InChIKey: SMDIDUHBHCDCRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(2,2,2-trifluoroethoxy)benzene
• IUPAC Traditional name: 1-bromo-4-(2,2,2-trifluoroethoxy)benzene
• Synonyms: 1-bromo-4-(2,2,2-trifluoroethoxy)benzene

Database IDs

• CAS Number: 106854-77-7
• MDL Number: MFCD07780193
• PubChem SID: 180669757
• PubChem CID: 22913883

CALCULATED PROPERTIES

• Acid pKa: 19.858776
• 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: 17.219995 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.857

Product Information

• Purity: 95%; 95+%