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Herrmann'S Catalyst
CAS: 172418-32-5 | C46H46O4P2Pd2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
172418-32-5
Molecular Formula:
C46H46O4P2Pd2
Molecular Mass:
937.66 g/mol
Names and Synonyms:
Herrmann'S Catalyst
Palladium, bis[μ-(acetato-κO:κO′)]bis[[2-[bis(2-methylphenyl)phosphino-κP]phenyl]methyl-κC]di-, stereoisomer
Palladium, bis[μ-(acetato-O:O′)]bis[[2-[bis(2-methylphenyl)phosphino]phenyl]methyl-C,P]di-, stereoisomer
stereoisomer of Bis[μ-(acetato-κO:κO′)]bis[[2-[bis(2-methylphenyl)phosphino-κP]phenyl]methyl-κC]dipalladium
trans-Bis(acetato)bis[o-(di-o-tolylphosphino)benzyl]dipalladium
trans-Di(μ-acetato)bis[o-(di-o-tolylphosphino)benzyl]dipalladium(II)
trans-Di(μ-acetato)bis[o-(di-o-tolylphosphino)benzyl]dipalladium
Herrmann's catalyst
Herrmann's palladacycle
trans-Di-μ-acetatobis[2-[bis(2-methylphenyl)phosphino]benzyl]dipalladium
Hermann-Beller catalyst
Hermann-Beller palladacycle
trans-Bis(acetato)bis[o-(di-o-tolylphosphino)benzyl]dipalladium(II)
trans-Di(p-acetato)-bis[o-(di-o-tolylphosphino) benzyl]dipalladium(II)
Identifiers:
SMILES:
C=C1[CH-]C=CC=C1P(c1ccccc1C)c1ccccc1C.C=C1[CH-]C=CC=C1P(c1ccccc1C)c1ccccc1C.CC(=O)[O-].CC(=O)[O-].[Pd+2].[Pd+2]
InChI:
InChI=1S/2C21H20P.2C2H4O2.2Pd/c2*1-16-10-4-7-13-19(16)22(20-14-8-5-11-17(20)2)21-15-9-6-12-18(21)3;2*1-2(3)4;;/h2*4-15H,1H2,2-3H3;2*1H3,(H,3,4);;/q2*-1;;;2*+2/p-2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 937.66 g/mol | CAS Common Chemistry |
| 937.658 g/mol | RDKit | |
| 936.0941052120002 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Herrmann%27s_catalyst | CAS Common Chemistry |
| Canonical SMILES | O1=C([O-][Pd+2]2(O=C([O-][Pd+2]13[CH2-]C=4C=CC=CC4[P]3(C=5C=CC=CC5C)C=6C=CC=CC6C)C)[CH2-]C=7C=CC=CC7[P]2(C=8C=CC=CC8C)C=9C=CC=CC9C)C | CAS Common Chemistry |
| InChI | InChI=1S/2C21H20P.2C2H4O2.2Pd/c2*1-16-10-4-7-13-19(16)22(20-14-8-5-11-17(20)2)21-15-9-6-12-18(21)3;2*1-2(3)4;;/h2*4-15H,1H2,2-3H3;2*1H3,(H,3,4);;/q2*-1;;;2*+2/p-2 | CAS Common Chemistry |
| InChI Key | InChIKey=AQTSNKXEMWZOGA-UHFFFAOYSA-L | CAS Common Chemistry |
| Name | trans-Di(μ-acetato)bis[o-(di-o-tolylphosphino)benzyl]dipalladium | CAS Common Chemistry |
| Herrmann's catalyst | CAS Common Chemistry | |
| Heavy Atom Count | 54 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 80.25999999999999 Ų | RDKit |
| LogP | 7.408060000000011 | RDKit |
| Molar Refractivity | 219.7799999999994 | RDKit |
