1-bromo-4-(heptadecafluorooctyl)benzene

• ChemBase ID: 152412
• Molecular Formular: C14H4BrF17
• Molecular Mass: 575.0584144
• Monoisotopic Mass: 573.92249187
• SMILES: c1cc(ccc1C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)Br
• Canonical SMILES: Brc1ccc(cc1)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C14H4BrF17/c15-6-3-1-5(2-4-6)7(16,17)8(18,19)9(20,21)10(22,23)11(24,25)12(26,27)13(28,29)14(30,31)32/h1-4H
• InChIKey: XDEOJAJPLXXYKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(heptadecafluorooctyl)benzene
• IUPAC Traditional name: 1-bromo-4-(heptadecafluorooctyl)benzene
• Synonyms: 1-Bromo-4-(perfluorooctyl)benzene; 1-Bromo-4-(heptadecafluorooctyl)benzene; 1-溴-4-(全氟辛基)苯; 1-溴-4-(十七氟辛基)苯

Database IDs

• CAS Number: 206560-77-2
• MDL Number: MFCD03791078
• Beilstein Number: 7895098
• PubChem SID: 24865580; 162246557
• PubChem CID: 4117657

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.524346
• LogD (pH = 7.4): 8.524346
• Log P: 8.524346
• Molar Refractivity: 72.3305 cm^3
• Polarizability: 27.604237 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 35-40 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0%
• Empirical Formula (Hill Notation): C14H4BrF17

DETAILS

Sigma Aldrich - 40859

Other Notes
Preparation of perfluoroalkylphenyl derivatives1; Synthesis of a perfluoro-tagged phosphine for Stille couplings in a fluorous biphasic system2
Packaging
1 g in poly tube