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Molecule
Phosphonium, Triphenyl(3-Phenylpropyl)-, Bromide (1:1)
CAS: 7484-37-9 · C27H26BrP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7484-37-9
- Molecular Formula
- C27H26BrP
- Molecular Mass
- 461.38 g/mol
Identifiers
CAS Registry Number
7484-37-9
SMILES
[Br-].c1ccc(CCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChI Key
RPUZOJFXAPSSJD-UHFFFAOYSA-M
InChI
InChI=1S/C27H26P.BrH/c1-5-14-24(15-6-1)16-13-23-28(25-17-7-2-8-18-25,26-19-9-3-10-20-26)27-21-11-4-12-22-27;/h1-12,14-15,17-22H,13,16,23H2;1H/q+1;/p-1
Names and Synonyms
- Phosphonium, Triphenyl(3-Phenylpropyl)-, Bromide (1:1) Systematic Name
- Phosphonium, triphenyl(3-phenylpropyl)-, bromide (1:1) Synonym
- Phosphonium, triphenyl(3-phenylpropyl)-, bromide Synonym
- Triphenyl(3-phenylpropyl)phosphonium bromide Synonym
- (3-Phenylpropyl)triphenylphosphonium bromide Synonym
- NSC 110598 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 461.38 g/mol | CAS Common Chemistry |
| 461.38300000000004 g/mol | RDKit | |
| 461.383 g/mol | RDKit | |
| Canonical SMILES | [Br-].C=1C=CC(=CC1)CCC[P+](C=2C=CC=CC2)(C=3C=CC=CC3)C=4C=CC=CC4 | CAS Common Chemistry |
| InChI | InChI=1S/C27H26P.BrH/c1-5-14-24(15-6-1)16-13-23-28(25-17-7-2-8-18-25,26-19-9-3-10-20-26)27-21-11-4-12-22-27;/h1-12,14-15,17-22H,13,16,23H2;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=RPUZOJFXAPSSJD-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 205 °C | CAS Common Chemistry |
| Name | Phosphonium, triphenyl(3-phenylpropyl)-, bromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.6173 | RDKit |
| Molar Refractivity | 124.77800000000002 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 460.095549562 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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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 = 461.38 g/mol. Edit any field — others recompute live.
