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Molecule
Tetrabutylphosphonium Bromide
CAS: 3115-68-2 · C16H36BrP
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3115-68-2
- Molecular Formula
- C16H36BrP
- Molecular Mass
- 339.34 g/mol
Identifiers
CAS Registry Number
3115-68-2
SMILES
CCCC[P+](CCCC)(CCCC)CCCC.[Br-]
InChI Key
RKHXQBLJXBGEKF-UHFFFAOYSA-M
InChI
InChI=1S/C16H36P.BrH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H/q+1;/p-1
Names and Synonyms
- Tetrabutylphosphonium Bromide Synonym
- Phosphonium, tetrabutyl-, bromide (1:1) Synonym
- Phosphonium, tetrabutyl-, bromide Synonym
- Tetrabutylphosphonium bromide Synonym
- Tetra-n-butylphosphonium bromide Synonym
- PX 4B Synonym
- NSC 41942 Synonym
- Cyphos 443W Synonym
- TBP-BB Synonym
- T 1124 Synonym
- Cyphos IL 163 Synonym
- Cyphos 163 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 339.34 g/mol | CAS Common Chemistry |
| 339.3419999999999 g/mol | RDKit | |
| 339.342 g/mol | RDKit | |
| Canonical SMILES | [Br-].CCCC[P+](CCCC)(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H36P.BrH/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;/h5-16H2,1-4H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=RKHXQBLJXBGEKF-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 99-101 °C | CAS Common Chemistry |
| Name | Tetrabutylphosphonium bromide | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.208400000000001 | RDKit |
| 3.2084 | RDKit | |
| Molar Refractivity | 86.02000000000008 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 338.17379988199997 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 = 339.34 g/mol. Edit any field — others recompute live.
