HuagongsheHuagongshe Chemistry Print Report · For research reference only
P,P''-(9,9-Dimethyl-9H-xanthene-4,5-diyl)bis(N,N,N',N'-tetraethyl(phosphonous diamide))
XANTPHOS BASED LIGAND · ，N′P，P′97% XantPhos based ligand · -tetraethyl-phosphonous diamide · -tetraethyl-phosphonous diamide] · -(9，9-Dimethyl-9H-xanthene-4，5-diyl)bis[N，N，N′1,1’-(9,9-dimethyl-9H-xanthene-4,5-diyl)bis(N,N,N’,N’-tetraethylphosphanediamine) · P,P'-(9,9-Dimethyl-9H-xanthene-4,5-diyl)bis[N,N,N',N'-tetraethyl-phosphonous diamide · Phosphonous diamide, P,P'-(9,9-dimethyl-9H-xanthene-4,5-diyl)bis[N,N,N',N'-tetraethyl-
Identifiers & Physical Properties
| CAS No. | 349100-75-0 |
|---|---|
| Molecular formula | C31H52N4OP2 |
| Average molar mass | 558.7 g/mol |
| Monoisotopic mass | 558.36163554 g/mol |
| SMILES | CCN(CC)P(c1cccc2c1Oc1c(P(N(CC)CC)N(CC)CC)cccc1C2(C)C)N(CC)CC |
| InChIKey | APRIDPKHBSWSHQ-UHFFFAOYSA-N |
| PubChem CID | 12998167 |
| DTXSID | DTXSID60514613 |
Chemical & Physical Properties
| XLogP | 7.3 |
|---|---|
| Topological polar surface area | 22.2 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 5 |
| Rotatable bonds | 14 |
| Heavy atoms | 38 |
| Formal charge | 0 |
| Complexity | 603 |
| Melting point | 99-104°C |
| Boiling point | 627.9±55.0 °C(Predicted) |
| Storage conditions | -20°C, stored under nitrogen |
| pKa (acidity coefficient) | 7.20±0.40(Predicted) |
| Physical state | solid |
| Appearance | White to off-white Solid |
| InChI | InChI=1S/C31H52N4OP2/c1-11-32(12-2)37(33(13-3)14-4)27-23-19-21-25-29(27)36-30-26(31(25,9)10)22-20-24-28(30)38(34(15-5)16-6)35(17-7)18-8/h19-24H,11-18H2,1-10H3 |
| InChIKey | APRIDPKHBSWSHQ-UHFFFAOYSA-N |
| SMILES | C1(C)(C)C2=C(C(P(N(CC)CC)N(CC)CC)=CC=C2)OC2=C1C=CC=C2P(N(CC)CC)N(CC)CC |
| UNSPSC Code | 12352005 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302 |
| GHS precautionary statements | P501-P270-P264-P301+P312+P330 |
| Water hazard class (WGK) | 3 |
| Storage class | 13 - Non Combustible Solids |
Safety & Regulations
| Water hazard class (WGK) | 3 |
|---|---|
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Storage class | 13 - Non Combustible Solids |
| GHS hazard statements | H302 |
| GHS precautionary statements | P501-P270-P264-P301+P312+P330 |
Applications & Uses
Uses
A ligand used in coupling reactions such as Buchwald and Suzuki, and is a metal chelate ligand that can be used in catalytic reactions.