1-bromo-4-(pentafluoroethoxy)benzene

• ChemBase ID: 262846
• Molecular Formular: C8H4BrF5O
• Molecular Mass: 291.012776
• Monoisotopic Mass: 289.93656785
• SMILES: C(C(F)(F)F)(Oc1ccc(Br)cc1)(F)F
• Canonical SMILES: FC(C(F)(F)F)(Oc1ccc(cc1)Br)F
• InChI: InChI=1S/C8H4BrF5O/c9-5-1-3-6(4-2-5)15-8(13,14)7(10,11)12/h1-4H
• InChIKey: BGNSROFPLXZBJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00040941
• PubChem SID: 164318756
• PubChem CID: 91853

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3875623
• LogD (pH = 7.4): 4.3875623
• Log P: 4.3875623
• Molar Refractivity: 46.1592 cm^3
• Polarizability: 17.25781 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.793

Product Information

• Purity: 95%