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

• ChemBase ID: 11861
• Molecular Formular: C8H5BrF4O
• Molecular Mass: 273.0223128
• Monoisotopic Mass: 271.94598966
• SMILES: c1(ccc(cc1)OC(C(F)F)(F)F)Br
• Canonical SMILES: FC(C(Oc1ccc(cc1)Br)(F)F)F
• InChI: InChI=1S/C8H5BrF4O/c9-5-1-3-6(4-2-5)14-8(12,13)7(10)11/h1-4,7H
• InChIKey: VKJYIOCMIHTAET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(1,1,2,2-tetrafluoroethoxy)benzene
• IUPAC Traditional name: 1-bromo-4-(1,1,2,2-tetrafluoroethoxy)benzene
• Synonyms: 1-Bromo-4-(1,1,2,2-tetrafluoroethoxy)-benzene; 1-Bromo-4-(1,1,2,2-tetrafluoroethoxy)benzene

Database IDs

• CAS Number: 68834-05-9
• MDL Number: MFCD00042190
• PubChem SID: 160975168
• PubChem CID: 111643

CALCULATED PROPERTIES

• Acid pKa: 18.811844
• 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: 17.216692 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 88°C/15mm

Safety Information

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

Product Information

• Purity: 98%