tris[4-(tridecafluorohexyl)phenyl]phosphane

• ChemBase ID: 141920
• Molecular Formular: C36H12F39P
• Molecular Mass: 1216.3919658
• Monoisotopic Mass: 1216.00538759
• SMILES: c1cc(ccc1C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)P(c1ccc(cc1)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)c1ccc(cc1)C(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)(c1ccc(cc1)P(c1ccc(cc1)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)c1ccc(cc1)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C36H12F39P/c37-19(38,22(43,44)25(49,50)28(55,56)31(61,62)34(67,68)69)13-1-7-16(8-2-13)76(17-9-3-14(4-10-17)20(39,40)23(45,46)26(51,52)29(57,58)32(63,64)35(70,71)72)18-11-5-15(6-12-18)21(41,42)24(47,48)27(53,54)30(59,60)33(65,66)36(73,74)75/h1-12H
• InChIKey: PJQMFFDXUGYQTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris[4-(tridecafluorohexyl)phenyl]phosphane
• IUPAC Traditional name: tris[4-(tridecafluorohexyl)phenyl]phosphane
• Synonyms: Tris[4-(tridecafluorohexyl)phenyl]phosphine; 三[4-(氟代己基)苯基]磷化氢

Database IDs

• CAS Number: 193197-68-1
• MDL Number: MFCD03788375
• PubChem SID: 24847450; 162236153
• PubChem CID: 11967679

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 20.2725
• LogD (pH = 7.4): 20.2725
• Log P: 20.2725
• Molar Refractivity: 169.564 cm^3
• Polarizability: 62.924984 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 21
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 54-62 °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: ≥90%
• Empirical Formula (Hill Notation): C36H12F39P

DETAILS

Sigma Aldrich - 12118

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.