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

• ChemBase ID: 11859
• Molecular Formular: C8H5BrF4O
• Molecular Mass: 273.0223128
• Monoisotopic Mass: 271.94598966
• SMILES: c1ccc(c(c1)Br)OC(C(F)F)(F)F
• Canonical SMILES: FC(C(Oc1ccccc1Br)(F)F)F
• InChI: InChI=1S/C8H5BrF4O/c9-5-3-1-2-4-6(5)14-8(12,13)7(10)11/h1-4,7H
• InChIKey: QBGSEHUUSPUFTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-2-(1,1,2,2-tetrafluoroethoxy)benzene
• IUPAC Traditional name: 1-bromo-2-(1,1,2,2-tetrafluoroethoxy)benzene
• Synonyms: 1-Bromo-2-(1,1,2,2-tetrafluoroethoxy)-benzene; 2-Bromophenyl 1,1,2,2-tetrafluoroethyl ether; 1-Bromo-2-(1,1,2,2-tetrafluoroethoxy)benzene

Database IDs

• CAS Number: 83015-28-5; 883499-00-1
• MDL Number: MFCD03094557
• PubChem SID: 160975166
• PubChem CID: 2778852

CALCULATED PROPERTIES

• Acid pKa: 18.811327
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8988016
• LogD (pH = 7.4): 3.8988016
• Log P: 3.8988016
• Molar Refractivity: 45.2695 cm^3
• Polarizability: 17.222961 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%