| CAS Number | 2009020-38-4 |
| Catalog Number | AG01FRA5(AGN-PC-3H5PLG) |
| Chemical Name | Methanesulfonato(2-(di-t-butylphosphino)-3-methoxy-6-methyl-2',4',6'-tri-i-propyl-1,1'-biphenyl)(2'-amino-1,1'-biphenyl-2-yl)palladium(II), min. 98% [RockPhos Palladacycle Gen. 3] |
| IUPAC Name | ditert-butyl-[6-methoxy-3-methyl-2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane;methanesulfonic acid;palladium;2-phenylaniline |
| InChI | InChI=1S/C31H49OP.C12H10N.CH4O3S.Pd/c1-19(2)23-17-24(20(3)4)28(25(18-23)21(5)6)27-22(7)15-16-26(32-14)29(27)33(30(8,9)10)31(11,12)13;13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-5(2,3)4;/h15-21H,1-14H3;1-6,8-9H,13H2;1H3,(H,2,3,4);/q;-1;; |
| InChI Key | QAHMIRGGAFFMDS-UHFFFAOYSA-N |
| MDL Number | MFCD27952542 |
| Molecular Formula | C44H62NO4PPdS |
| Molecular Weight | 838.4261 |
| SMILES | CC(C1=C(C2=C(C)C=C(S(=O)([O-])=O)C(OC)=C2P(C(C)(C)C)C(C)(C)C)C(C(C)C)=CC(C(C)C)=C1)C.[Pd+]C3=CC=CC=C3C4=CC=CC=C4N.C |
| Synonyms | RockPhos Pd G3,
2009020-38-4,
RockPhos Pallad,
|
| Complexity | 1010 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 4 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 838.32502g/mol |
| Formal Charge | -1 |
| Heavy Atom Count | 52 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 839.4g/mol |
| Monoisotopic Mass | 838.32502g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 98Ų |
| 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-H335
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Packing Group
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\N
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Precautionary statements
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P261-P305+P351+P338
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UN Code
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\N
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Certificate of Analysis
Lot Number