tris[3-(heptadecafluorooctyl)phenyl]phosphane

• ChemBase ID: 139125
• Molecular Formular: C42H12F51P
• Molecular Mass: 1516.4370042
• Monoisotopic Mass: 1515.98622623
• SMILES: c1cc(cc(c1)P(c1cccc(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)c1cccc(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)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: FC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(c1cccc(c1)P(c1cccc(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)c1cccc(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)(F)F)F
• InChI: InChI=1S/C42H12F51P/c43-19(44,22(49,50)25(55,56)28(61,62)31(67,68)34(73,74)37(79,80)40(85,86)87)13-4-1-7-16(10-13)94(17-8-2-5-14(11-17)20(45,46)23(51,52)26(57,58)29(63,64)32(69,70)35(75,76)38(81,82)41(88,89)90)18-9-3-6-15(12-18)21(47,48)24(53,54)27(59,60)30(65,66)33(71,72)36(77,78)39(83,84)42(91,92)93/h1-12H
• InChIKey: VQWYSTZTOSMTTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris[3-(heptadecafluorooctyl)phenyl]phosphane
• IUPAC Traditional name: tris[3-(heptadecafluorooctyl)phenyl]phosphane
• Synonyms: Tris[3-(perfluorooctyl)phenyl]phosphine; Tris[3-(heptadecafluorooctyl)phenyl]phosphine; 三[3-(全氟辛基)苯基]膦; 三[3-(十七氟辛基)苯基]膦

Database IDs

• CAS Number: 325459-91-4
• MDL Number: MFCD04040048
• Beilstein Number: 8824390
• PubChem SID: 24873180; 162233375
• PubChem CID: 5238585

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 25.2795
• LogD (pH = 7.4): 25.2795
• Log P: 25.2795
• Molar Refractivity: 197.572 cm^3
• Polarizability: 74.222305 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 27
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 88-93 °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% (sum of phosphine, phosphine oxide, NMR)
• Impurities: <10% phosphine oxide (NMR)
• Empirical Formula (Hill Notation): C42H12F51P

DETAILS

Sigma Aldrich - 49822

Other Notes
Fluorinated phosphine used for synthesizing the Bannwarth catalyst for fluorous biphase palladium-catalyzed Suzuki couplings1; Stille coupling2