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Carbonylchlorohydrotris(Triphenylphosphine)Ruthenium
CAS: 16971-33-8 | C55H46ClOP3Ru
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16971-33-8
Molecular Formula:
C55H46ClOP3Ru
Molecular Mass:
952.42 g/mol
Names and Synonyms:
Carbonylchlorohydrotris(Triphenylphosphine)Ruthenium
Ruthenium, carbonylchlorohydrotris(triphenylphosphine)-
Carbonylchlorohydrotris(triphenylphosphine)ruthenium
Carbonylchlorohydridotris(triphenylphosphine)ruthenium(II)
Chlorohydridocarbonyltris(triphenylphosphine) ruthenium
Identifiers:
SMILES:
[C-]#[O+].[Cl-].[H].[Ru+].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChI:
InChI=1S/3C18H15P.CO.ClH.Ru.H/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2;;;/h3*1-15H;;1H;;/q;;;;;+1;/p-1
Key Properties
Melting Point
142 °C
CAS Common Chemistry
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 | 952.42 g/mol | CAS Common Chemistry |
| 952.4170000000001 g/mol | RDKit | |
| 952.149352962 g/mol | RDKit | |
| Canonical SMILES | [H-][Ru+2]([Cl-])(C#O)([P](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3)([P](C=4C=CC=CC4)(C=5C=CC=CC5)C=6C=CC=CC6)[P](C=7C=CC=CC7)(C=8C=CC=CC8)C=9C=CC=CC9 | CAS Common Chemistry |
| InChI | InChI=1S/3C18H15P.CO.ClH.Ru.H/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2;;;/h3*1-15H;;1H;;/q;;;;;+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZVENKBGRIGHMRG-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 142 °C | CAS Common Chemistry |
| Name | Carbonylchlorohydrotris(triphenylphosphine)ruthenium | CAS Common Chemistry |
| Heavy Atom Count | 61 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 9 | RDKit |
| Topological Polar Surface Area | 19.9 Ų | RDKit |
| LogP | 7.41089000000001 | RDKit |
| Molar Refractivity | 260.4854999999994 | RDKit |
