tris[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]phosphane

• ChemBase ID: 142122
• Molecular Formular: C42H24F39P
• Molecular Mass: 1300.5514458
• Monoisotopic Mass: 1300.09928798
• SMILES: c1cc(ccc1CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)P(c1ccc(cc1)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)c1ccc(cc1)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(CCc1ccc(cc1)P(c1ccc(cc1)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)c1ccc(cc1)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C42H24F39P/c43-25(44,28(49,50)31(55,56)34(61,62)37(67,68)40(73,74)75)16-13-19-1-7-22(8-2-19)82(23-9-3-20(4-10-23)14-17-26(45,46)29(51,52)32(57,58)35(63,64)38(69,70)41(76,77)78)24-11-5-21(6-12-24)15-18-27(47,48)30(53,54)33(59,60)36(65,66)39(71,72)42(79,80)81/h1-12H,13-18H2
• InChIKey: FQHAQDHIVUWHLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]phosphane
• IUPAC Traditional name: tris[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]phosphane
• Synonyms: Tris(4-(1H,1H,2H,2H-perfluorooctyl)phenyl)phosphine; Tris[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phenyl]phosphine; 三(4-(1H,1H,2H,2H-全氟辛基)苯基)膦; 三[4-(3,3,4,4,5,5,6,6,7,7,8,8,8-十三氟辛基)苯基]膦

Database IDs

• CAS Number: 219985-31-6
• MDL Number: MFCD03788376
• PubChem SID: 24872808; 162236353
• PubChem CID: 11040538

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 21.6177
• LogD (pH = 7.4): 21.6177
• Log P: 21.6177
• Molar Refractivity: 197.9632 cm^3
• Polarizability: 72.793144 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 27
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 66-70 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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: >95.0%
• Empirical Formula (Hill Notation): C42H24F39P

DETAILS

Sigma Aldrich - 49317

Packaging
1 g in poly bottle
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.