tris[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]phosphane

• ChemBase ID: 158133
• Molecular Formular: C48H24F51P
• Molecular Mass: 1600.5964842
• Monoisotopic Mass: 1600.08012662
• 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)P(c1ccc(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)c1ccc(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
• Canonical SMILES: FC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(CCc1ccc(cc1)P(c1ccc(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)c1ccc(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)F
• InChI: InChI=1S/C48H24F51P/c49-25(50,28(55,56)31(61,62)34(67,68)37(73,74)40(79,80)43(85,86)46(91,92)93)16-13-19-1-7-22(8-2-19)100(23-9-3-20(4-10-23)14-17-26(51,52)29(57,58)32(63,64)35(69,70)38(75,76)41(81,82)44(87,88)47(94,95)96)24-11-5-21(6-12-24)15-18-27(53,54)30(59,60)33(65,66)36(71,72)39(77,78)42(83,84)45(89,90)48(97,98)99/h1-12H,13-18H2
• InChIKey: MTUBRWIMDWTZST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]phosphane
• IUPAC Traditional name: tris[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]phosphane
• Synonyms: Tris[4-(1H,1H,2H,2H-perfluorodecyl)phenyl]phosphine; Tris[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)phenyl]phosphine; 三[4-(1H,1H,2H,2H-全氟癸基)苯基]膦; 三[4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-十七氟癸基)苯基]膦化氢

Database IDs

• CAS Number: 325459-92-5
• MDL Number: MFCD03788383
• Beilstein Number: 8824708
• PubChem SID: 24888284; 162252269
• PubChem CID: 4599364

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 26.6247
• LogD (pH = 7.4): 26.6247
• Log P: 26.6247
• Molar Refractivity: 225.9712 cm^3
• Polarizability: 83.9591 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 33
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 95-98 °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% (GC)
• Empirical Formula (Hill Notation): C48H24F51P

DETAILS

Sigma Aldrich - 84928

Other Notes
contains up to 15 mol% phospine oxide (31P-NMR). Phosphine ligand for preparing the Bannwarth catalyst (catalyst for Stille and Suzuki coupling)1,2
Packaging
1, 5 g in glass bottle