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Molecule
Phosphonium, Octyltriphenyl-, Bromide (1:1)
CAS: 42036-78-2 · C26H32BrP
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 42036-78-2
- Molecular Formula
- C26H32BrP
- Molecular Mass
- 455.42 g/mol
Identifiers
CAS Registry Number
42036-78-2
SMILES
CCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChI Key
OBLXVLWZBMAMHE-UHFFFAOYSA-M
InChI
InChI=1S/C26H32P.BrH/c1-2-3-4-5-6-16-23-27(24-17-10-7-11-18-24,25-19-12-8-13-20-25)26-21-14-9-15-22-26;/h7-15,17-22H,2-6,16,23H2,1H3;1H/q+1;/p-1
Names and Synonyms
- Phosphonium, Octyltriphenyl-, Bromide (1:1) Systematic Name
- Phosphonium, octyltriphenyl-, bromide (1:1) Synonym
- Phosphonium, octyltriphenyl-, bromide Synonym
- Octyltriphenylphosphonium bromide Synonym
- n-Octyltriphenylphosphonium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 455.42 g/mol | CAS Common Chemistry |
| 455.4200000000001 g/mol | RDKit | |
| Canonical SMILES | [Br-].C=1C=CC(=CC1)[P+](C=2C=CC=CC2)(C=3C=CC=CC3)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C26H32P.BrH/c1-2-3-4-5-6-16-23-27(24-17-10-7-11-18-24,25-19-12-8-13-20-25)26-21-14-9-15-22-26;/h7-15,17-22H,2-6,16,23H2,1H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=OBLXVLWZBMAMHE-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Phosphonium, octyltriphenyl-, bromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.3450000000000015 | RDKit |
| 3.345 | RDKit | |
| Molar Refractivity | 123.39100000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3077 | RDKit |
| 0.31 | chempirical lib | |
| Exact Mass | 454.14249975399997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 455.42 g/mol. Edit any field — others recompute live.
