1-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)benzene

• ChemBase ID: 158161
• Molecular Formular: C16H8BrF17
• Molecular Mass: 603.1115744
• Monoisotopic Mass: 601.953792
• SMILES: c1cc(ccc1CCC(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)CCC(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/C16H8BrF17/c17-8-3-1-7(2-4-8)5-6-9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)14(28,29)15(30,31)16(32,33)34/h1-4H,5-6H2
• InChIKey: ZNXIJEQOEWFHQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)benzene
• IUPAC Traditional name: 1-bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)benzene
• Synonyms: 1-Bromo-4-(1H,1H,2H,2H-perfluorodecyl)benzene; 10-(4-Bromophenyl)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluorodecane; 1-Bromo-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)benzene; 1-溴-4-(1H,1H,2H,2H-全氟癸基)苯; 10-(4-溴苯基)-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-十七氟癸烷; 1-溴-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-十七氟癸基)苯

Database IDs

• CAS Number: 195324-88-0
• MDL Number: MFCD03788340
• Beilstein Number: 7732237
• PubChem SID: 162252297; 24889748
• PubChem CID: 4277322

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 9.028874
• LogD (pH = 7.4): 9.028874
• Log P: 9.028874
• Molar Refractivity: 81.7969 cm^3
• Polarizability: 30.843332 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 52-57 °C

Safety Information

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

Product Information

• Purity: >97.0% (GCF)
• Empirical Formula (Hill Notation): C16H8BrF17

DETAILS

Sigma Aldrich - 93037

Other Notes
Synthesis of fluorous triphenylphosphines for reactions in a fluorous biphasic system1,2
Packaging
1 g in poly tube
5 g in poly bottle