bis[3,5-bis(trifluoromethyl)phenyl]({3,6-dimethoxy-2-[2,4,6-tris(propan-2-yl)phenyl]phenyl})phosphane

• ChemBase ID: 143401
• Molecular Formular: C39H37F12O2P
• Molecular Mass: 796.6644794
• Monoisotopic Mass: 796.23395569
• SMILES: CC(C)c1cc(c(c(c1)C(C)C)c1c(ccc(c1P(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)OC)OC)C(C)C
• Canonical SMILES: COc1ccc(c(c1P(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1c(cc(cc1C(C)C)C(C)C)C(C)C)OC
• InChI: InChI=1S/C39H37F12O2P/c1-19(2)22-11-29(20(3)4)33(30(12-22)21(5)6)34-31(52-7)9-10-32(53-8)35(34)54(27-15-23(36(40,41)42)13-24(16-27)37(43,44)45)28-17-25(38(46,47)48)14-26(18-28)39(49,50)51/h9-21H,1-8H3
• InChIKey: KYTUFIMHJNRPLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[3,5-bis(trifluoromethyl)phenyl]({3,6-dimethoxy-2-[2,4,6-tris(propan-2-yl)phenyl]phenyl})phosphane
• IUPAC Traditional name: bis[3,5-bis(trifluoromethyl)phenyl][3,6-dimethoxy-2-(2,4,6-triisopropylphenyl)phenyl]phosphane
• Synonyms: JackiePhos; Bis(3,5-bis(trifluoromethyl)phenyl)(2′,4′,6′- triisopropyl-3,6-dimethoxybiphenyl-2-yl)phosphine; 2-{Bis[3,5-bis(trifluoromethyl)phenyl]phosphino}-3,6-dimethoxy -2′,4′,6′-triisopropyl-1,1′-biphenyl; 双(3,5-双(三氟甲基)苯基)(2′,4′,6′-三异丙基-3,6-二甲氧基联苯-2-基)膦; 2-{双[3,5-双(三氟甲基)苯基]膦基}-3,6-二甲氧基-2′,4′,6′-三异丙基-1,1′-联苯

Database IDs

• CAS Number: 1160861-60-8
• MDL Number: MFCD17015286
• PubChem SID: 162237621
• PubChem CID: 44597232

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 13.3988
• LogD (pH = 7.4): 13.3988
• Log P: 13.3988
• Molar Refractivity: 186.1527 cm^3
• Polarizability: 68.88889 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 186-190 °C
• Ligand For: Buchwald-Hartwig Cross Coupling Reaction; C-X Bond Formation

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C39H37F12O2P

DETAILS

Sigma Aldrich - 731013

Packaging
1 g in glass bottle
100, 250 mg in glass bottle
Application
Catalyst for N-Arylation reactions1Buchwald Phosphine Ligands for chemical Synthesis