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Molecule
Bromotris(Triphenylphosphine)Rhodium
CAS: 14973-89-8 · C54H45BrP3Rh
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14973-89-8
- Molecular Formula
- C54H45BrP3Rh
- Molecular Mass
- 969.69 g/mol
Identifiers
CAS Registry Number
14973-89-8
SMILES
[Br-].[Rh+].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChI Key
NCOJWJLEQUCXMV-UHFFFAOYSA-M
InChI
InChI=1S/3C18H15P.BrH.Rh/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;/h3*1-15H;1H;/q;;;;+1/p-1
Names and Synonyms
- Bromotris(Triphenylphosphine)Rhodium Common Name
- Rhodium, bromotris(triphenylphosphine)-, (SP-4-2)- Synonym
- Rhodium, bromotris(triphenylphosphine)- Synonym
- (SP-4-2)-Bromotris(triphenylphosphine)rhodium Synonym
- Bromotris(triphenylphosphine)rhodium Synonym
- Tris(triphenylphosphine)bromorhodium Synonym
- Rhodium tris(triphenylphosphine) bromide Synonym
- Bromotris(triphenylphosphine)rhodium(I) Synonym
- Tris(triphenylphosphine)rhodium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 969.69 g/mol | CAS Common Chemistry |
| 969.6860000000003 g/mol | RDKit | |
| 969.686 g/mol | RDKit | |
| 973.718 g/mol | chempirical lib | |
| Canonical SMILES | [Br-][Rh+]([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.BrH.Rh/c3*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;;/h3*1-15H;1H;/q;;;;+1/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=NCOJWJLEQUCXMV-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Bromotris(triphenylphosphine)rhodium | CAS Common Chemistry |
| Heavy Atom Count | 59 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 9 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 7.33590000000001 | RDKit |
| 7.3359 | RDKit | |
| Molar Refractivity | 255.44399999999928 cm³/mol | RDKit |
| Ring Count | 9 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 968.09725243 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| 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 = 969.69 g/mol. Edit any field — others recompute live.
