| CAS Number | 1447963-75-8 |
| Catalog Number | AG001K69(AGN-PC-0WAJBO) |
| Chemical Name | Palladium, [2'-(amino-κN)[1,1'-biphenyl]-2-yl-κC][bis(1,1-dimethylethyl)[2',4',6'-tris(1-methylethyl)[1,1'-biphenyl]-2-yl]phosphine](methanesulfonato-κO)- |
| IUPAC Name | ditert-butyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;methanesulfonic acid;palladium;2-phenylaniline |
| InChI | InChI=1S/C29H45P.C12H10N.CH4O3S.Pd/c1-19(2)22-17-24(20(3)4)27(25(18-22)21(5)6)23-15-13-14-16-26(23)30(28(7,8)9)29(10,11)12;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h13-21H,1-12H3;1-6,8-9H,13H2;1H3,(H,2,3,4);/q;-1;; |
| InChI Key | IKNBBVYTGIKLPA-UHFFFAOYSA-N |
| MDL Number | MFCD22666411 |
| Molecular Formula | C42H58NO3PPdS |
| Molecular Weight | 794.3736 |
| SMILES | NC1=CC=CC=C1C2=CC=CC=C2[Pd]OS(=O)(C)=O.CC(C)(C)P(C3=CC=CC=C3C4=C(C(C)C)C=C(C(C)C)C=C4C(C)C)C(C)(C)C |
| Synonyms | TBUXPHOS PD G3,
1447963-75-8,
KS-00000SRI,
AKOS027250571,
tBuXPhos Pd G3, 95% (dried basis),
AK164243,
Palladium, [2'-(amino-kappaN)[1,1'-biphenyl]-2-yl-kappaC][bis(1,1-dimethylethyl)[2',4',6'-tris(1-methylethyl)[1,1'-biphenyl]-2-yl]phosphine](methanesulfonato-kappaO)-,
tBuXPhos-Pd-G3,
Methanesulfonato(2-di-t-butylphosphino-2',4',6'-tri-i-propyl-1,1'-biphenyl)(2'-amino-1,1'-biphenyl-2-yl)palladium(II),
|
| Complexity | 935 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 4 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 794.299g/mol |
| Formal Charge | -1 |
| Heavy Atom Count | 49 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 795.392g/mol |
| Monoisotopic Mass | 794.299g/mol |
| Rotatable Bond Count | 8 |
| Topological Polar Surface Area | 88.8A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
| Symbol: |  |
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Hazard Class
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\N
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Hazard statements
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H302-H315-H319-H332-H335
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Packing Group
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\N
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Precautionary statements
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P280-P305+P351+P338-P310
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UN Code
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\N
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Certificate of Analysis
Lot Number