5-bromo-1,3-difluoro-2-(2,2,2-trifluoroethoxy)benzene

• ChemBase ID: 291313
• Molecular Formular: C8H4BrF5O
• Molecular Mass: 291.012776
• Monoisotopic Mass: 289.93656785
• SMILES: FC(F)(F)COc1c(F)cc(Br)cc1F
• Canonical SMILES: FC(COc1c(F)cc(cc1F)Br)(F)F
• InChI: InChI=1S/C8H4BrF5O/c9-4-1-5(10)7(6(11)2-4)15-3-8(12,13)14/h1-2H,3H2
• InChIKey: PKBORPYIKXALHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1,3-difluoro-2-(2,2,2-trifluoroethoxy)benzene
• IUPAC Traditional name: 5-bromo-1,3-difluoro-2-(2,2,2-trifluoroethoxy)benzene
• Synonyms: 5-Bromo-1,3-difluoro-2-(2,2,2-trifluoroethoxy)benzene

Database IDs

• CAS Number: 145767-78-8
• MDL Number: MFCD19237199
• PubChem SID: 180676844
• PubChem CID: 22913694

CALCULATED PROPERTIES

• Acid pKa: 19.853455
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8248272
• LogD (pH = 7.4): 3.8248272
• Log P: 3.8248272
• Molar Refractivity: 46.0269 cm^3
• Polarizability: 17.20259 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%