tris[4-(heptadecafluorooctyl)phenyl]phosphane

• ChemBase ID: 140028
• Molecular Formular: C42H12F51P
• Molecular Mass: 1516.4370042
• Monoisotopic Mass: 1515.98622623
• 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)P(c1ccc(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)c1ccc(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
• 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)(c1ccc(cc1)P(c1ccc(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)c1ccc(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)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)13-1-7-16(8-2-13)94(17-9-3-14(4-10-17)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)18-11-5-15(6-12-18)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: RTNPUWLBWXIECX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris[4-(heptadecafluorooctyl)phenyl]phosphane
• IUPAC Traditional name: tris[4-(heptadecafluorooctyl)phenyl]phosphane
• Synonyms: Tris[4-(perfluorooctyl)phenyl]phosphine; Tris[4-(heptadecafluorooctyl)phenyl]phosphine; 三[4-(全氟辛基)苯基]膦; 三[4-(十七氟辛基)苯基]膦

Database IDs

• CAS Number: 284472-92-0
• MDL Number: MFCD03788382
• PubChem SID: 162234273; 24846006
• PubChem CID: 3705435

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: 74.22216 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 27
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 53-59 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥85%
• Empirical Formula (Hill Notation): C42H12F51P

DETAILS

Sigma Aldrich - 07086

Legal Information
Product of Fluorous Technologies, Inc. Use of this compound may be protected by U.S. patents 6,156,896; 5,859,247; 5,777,121 and 6,673,539.
Application
Reactant for synthesis of:
• Triarylphosphine selenides1
• Perfluoroalkylated arylphosphines2Reactant for:
• Suzuki coupling3
• Stille coupling