hydrogen [4-(di-tert-butylphosphanyl)-2,3,5,6-tetrafluorophenyl]bis(pentafluorophenyl)boranuide

• ChemBase ID: 143152
• Molecular Formular: C26H18BF14P-
• Molecular Mass: 638.1835258
• Monoisotopic Mass: 638.10156269
• 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(C(C)(C)C)C(C)(C)C)F)F
• Canonical SMILES: Fc1c(F)c(c(c(c1[B-](c1c(F)c(F)c(c(c1F)F)F)c1c(F)c(F)c(c(c1F)F)F)F)F)P(C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C26H19BF14P/c1-25(2,3)42(26(4,5)6)24-22(40)14(32)9(15(33)23(24)41)27(7-10(28)16(34)20(38)17(35)11(7)29)8-12(30)18(36)21(39)19(37)13(8)31/h27H,1-6H3/q-1
• InChIKey: KGYHXLYRDXKNBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrogen [4-(di-tert-butylphosphanyl)-2,3,5,6-tetrafluorophenyl]bis(pentafluorophenyl)boranuide
• IUPAC Traditional name: hydrogen [4-(di-tert-butylphosphanyl)-2,3,5,6-tetrafluorophenyl]bis(pentafluorophenyl)boranuide
• Synonyms: Frustrated phosphonium borate 1; Hydrogen [4-di-tert-butylphosphino-2,3,5,6-tetrafluorophenyl]hydrobis(2,3,4,5,6-pentafluorophenyl)borate; 氢[4-二-叔丁基膦-2,3,5,6-四氟苯]氢双(2,3,4,5,6-五氟苯)硼酸盐

Database IDs

• CAS Number: 952208-49-0
• PubChem SID: 162237374
• PubChem CID: 71310883

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.2978
• LogD (pH = 7.4): 7.2978
• Log P: 7.2978
• Molar Refractivity: 123.8734 cm^3
• Polarizability: 46.28934 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 222-227 °C

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
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: H+ [(((CH3)3C)2PC6F4)B(H)(C6F5)2]-

DETAILS

Sigma Aldrich - 703087

General description
Frustrated phosphonium borate for metal-free catalytic hydrogenation of imines. Activates dihydrogen under mild conditions.1,4
Packaging
1 g in glass bottle
250 mg in glass bottle
Application
Catalyst for metal-free catalytic hydrogenation1Reactant for formation of:
• Frustrated Lewis reactants2
• Phosphine-boranes and cationic phosphonium-boranes3