1-(2-bromoethoxy)-2,3,4,5,6-pentafluorobenzene

• ChemBase ID: 99179
• Molecular Formular: C8H4BrF5O
• Molecular Mass: 291.012776
• Monoisotopic Mass: 289.93656785
• SMILES: Fc1c(c(c(c(c1F)F)OCCBr)F)F
• Canonical SMILES: BrCCOc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C8H4BrF5O/c9-1-2-15-8-6(13)4(11)3(10)5(12)7(8)14/h1-2H2
• InChIKey: DZKOVQHPLXTXML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-bromoethoxy)-2,3,4,5,6-pentafluorobenzene
• IUPAC Traditional name: 1-(2-bromoethoxy)-2,3,4,5,6-pentafluorobenzene
• Synonyms: 1-(2-Bromoethoxy)-2,3,4,5,6-pentafluorobenzene; (2-Bromoethoxy)perfluorobenzene

Database IDs

• CAS Number: 6669-01-8
• PubChem SID: 162085470
• PubChem CID: 262946

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3790693
• LogD (pH = 7.4): 3.3790693
• Log P: 3.3790693
• Molar Refractivity: 45.93 cm^3
• Polarizability: 17.033888 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110°C/12mm
• Refractive Index: 1.4647

Safety Information

• Storage Warning: Irritant