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Molecule
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
Identifiers
CAS Registry Number
172418-32-5
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 Key
AQTSNKXEMWZOGA-UHFFFAOYSA-L
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
Names and Synonyms
- Herrmann'S Catalyst Synonym
- Palladium, bis[μ-(acetato-κO:κO′)]bis[[2-[bis(2-methylphenyl)phosphino-κP]phenyl]methyl-κC]di-, stereoisomer Synonym
- Palladium, bis[μ-(acetato-O:O′)]bis[[2-[bis(2-methylphenyl)phosphino]phenyl]methyl-C,P]di-, stereoisomer Synonym
- stereoisomer of Bis[μ-(acetato-κO:κO′)]bis[[2-[bis(2-methylphenyl)phosphino-κP]phenyl]methyl-κC]dipalladium Synonym
- trans-Bis(acetato)bis[o-(di-o-tolylphosphino)benzyl]dipalladium Synonym
- trans-Di(μ-acetato)bis[o-(di-o-tolylphosphino)benzyl]dipalladium(II) Synonym
- trans-Di(μ-acetato)bis[o-(di-o-tolylphosphino)benzyl]dipalladium Synonym
- Herrmann's catalyst Synonym
- Herrmann's palladacycle Synonym
- trans-Di-μ-acetatobis[2-[bis(2-methylphenyl)phosphino]benzyl]dipalladium Synonym
- Hermann-Beller catalyst Synonym
- Hermann-Beller palladacycle Synonym
- trans-Bis(acetato)bis[o-(di-o-tolylphosphino)benzyl]dipalladium(II) Synonym
- trans-Di(p-acetato)-bis[o-(di-o-tolylphosphino) benzyl]dipalladium(II) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 937.66 g/mol | CAS Common Chemistry |
| 937.658 g/mol | RDKit | |
| 945.722 g/mol | chempirical lib | |
| 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 |
| 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 |
| 80.26 Ų | RDKit | |
| 79.78 Ų | chempirical lib | |
| LogP | 7.408060000000011 | RDKit |
| 7.4081 | RDKit | |
| Molar Refractivity | 219.7799999999994 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1304 | RDKit |
| Exact Mass | 936.0941052120002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 937.66 g/mol. Edit any field — others recompute live.
