{4-[bis(2,4,6-trimethylphenyl)phosphaniumyl]-2,3,5,6-tetrafluorophenyl}bis(pentafluorophenyl)boranuide

• ChemBase ID: 143266
• Molecular Formular: C36H22BF14P
• Molecular Mass: 762.3222858
• Monoisotopic Mass: 762.13286281
• SMILES: [B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)[P+](c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)F)F
• Canonical SMILES: Cc1cc(C)c(c(c1)C)[P+](c1c(C)cc(cc1C)C)c1c(F)c(F)c(c(c1F)F)[B-](c1c(F)c(F)c(c(c1F)F)F)c1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C36H23BF14P/c1-11-7-13(3)34(14(4)8-11)52(35-15(5)9-12(2)10-16(35)6)36-32(50)24(42)19(25(43)33(36)51)37(17-20(38)26(44)30(48)27(45)21(17)39)18-22(40)28(46)31(49)29(47)23(18)41/h7-10,37H,1-6H3/q-1/p+1
• InChIKey: IENZHWXRYKZMGT-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[bis(2,4,6-trimethylphenyl)phosphaniumyl]-2,3,5,6-tetrafluorophenyl}bis(pentafluorophenyl)boranuide
• IUPAC Traditional name: {4-[bis(2,4,6-trimethylphenyl)phosphaniumyl]-2,3,5,6-tetrafluorophenyl}bis(pentafluorophenyl)boranuide
• Synonyms: Hydrogen[4-[bis(2,4,6-trimethylphenyl)phosphino]-2,3,5,6-tetrafluorophenyl]hydrobis(2,3,4,5,6-pentafluorophenyl)borate; Frustrated phosphonium borate 2; Hydrogen[4-[dimesitylphosphino]-2,3,5,6-tetrafluorophenyl]hydrobis(2,3,4,5,6-pentafluorophenyl)borate; 氢[4-[双(2,4,6-三甲苯)膦]-2,3,5,6-四氟苯]氢双(2,3,4,5,6-五氟苯)硼酸盐; 氢[4-[双均三甲苯基膦]-2,3,5,6-四氟苯]氢双(2,3,4,5,6-五氟苯)硼酸盐

Database IDs

• CAS Number: 918824-12-1
• MDL Number: MFCD16621393
• PubChem SID: 162237487
• PubChem CID: 11974406

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 11.4708
• LogD (pH = 7.4): 11.4708
• Log P: 11.7968
• Molar Refractivity: 166.8646 cm^3
• Polarizability: 61.027657 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 211-216 °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
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Linear Formula: H+[(((CH3)3C6H2)2PC6F4)B(H) (C6F5)2]-

DETAILS

Sigma Aldrich - 703095

Application
Frustrated phosphonium borate for metal-free catalytic hydrogenation of imines. Activates dihydrogen under mild conditions.1,3
Catalyst for metal-free hydrogenation1Reactant for:
• Formation of phosphine-boranes and cationic phosphonium-boranes2
• Metal-free hydrogen activation3
Packaging
250 mg in glass bottle