1-bromo-3-(heptadecafluorooctyl)benzene

• ChemBase ID: 139123
• Molecular Formular: C14H4BrF17
• Molecular Mass: 575.0584144
• Monoisotopic Mass: 573.92249187
• SMILES: c1cc(cc(c1)Br)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
• Canonical SMILES: Brc1cccc(c1)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/c15-6-3-1-2-5(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: CCDZSLNFIBUPNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-(heptadecafluorooctyl)benzene
• IUPAC Traditional name: 1-bromo-3-(heptadecafluorooctyl)benzene
• Synonyms: 1-Bromo-3-(perfluorooctyl)benzene; 1-Bromo-3-(heptadecafluorooctyl)benzene; 1-溴-3-(全氟辛基)苯; 1-溴-3-(十七氟辛基)苯

Database IDs

• CAS Number: 325459-90-3
• MDL Number: MFCD03791097
• Beilstein Number: 8807537
• PubChem SID: 24886933; 162233373
• PubChem CID: 3333285

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: 27.604261 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 41-46 °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%
• Impurities: <0.5% sum of bromated impurities
• Empirical Formula (Hill Notation): C14H4BrF17

DETAILS

Sigma Aldrich - 76071

Other Notes
Synthesis of a perfluoro-tagged phosphine for Stille couplings in a fluorous biphasic system1