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Molecule
Carbonylchlorohydrotris(Triphenylphosphine)Ruthenium
CAS: 16971-33-8 · C55H46ClOP3Ru
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16971-33-8
- Molecular Formula
- C55H46ClOP3Ru
- Molecular Mass
- 952.42 g/mol
Identifiers
CAS Registry Number
16971-33-8
SMILES
[C-]#[O+].[Cl-].[H].[Ru+].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChI Key
ZVENKBGRIGHMRG-UHFFFAOYSA-M
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
Names and Synonyms
- Carbonylchlorohydrotris(Triphenylphosphine)Ruthenium Common Name
- Ruthenium, carbonylchlorohydrotris(triphenylphosphine)- Synonym
- Carbonylchlorohydrotris(triphenylphosphine)ruthenium Synonym
- Carbonylchlorohydridotris(triphenylphosphine)ruthenium(II) Synonym
- Chlorohydridocarbonyltris(triphenylphosphine) ruthenium Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 952.42 g/mol | CAS Common Chemistry |
| 952.4170000000001 g/mol | RDKit | |
| 952.417 g/mol | RDKit | |
| 956.446 g/mol | chempirical lib | |
| 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 |
| 7.4109 | RDKit | |
| Molar Refractivity | 260.4854999999994 cm³/mol | RDKit |
| Ring Count | 9 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 952.149352962 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 952.42 g/mol. Edit any field — others recompute live.
