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Molecule
Tetrabutylphosphonium Chloride
CAS: 2304-30-5 · C16H36ClP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2304-30-5
- Molecular Formula
- C16H36ClP
- Molecular Mass
- 294.89 g/mol
Identifiers
CAS Registry Number
2304-30-5
SMILES
CCCC[P+](CCCC)(CCCC)CCCC.[Cl-]
InChI Key
IBWGNZVCJVLSHB-UHFFFAOYSA-M
InChI
InChI=1S/C16H36P.ClH/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 Chloride Common Name
- Hishicolin PX 4C Synonym
- Cyphos 443P Synonym
- Cyphos 443T Synonym
- Cyphos IL 164 Synonym
- Phosphonium, tetrabutyl-, chloride (1:1) Synonym
- Phosphonium, tetrabutyl-, chloride Synonym
- Tetrabutylphosphonium chloride Synonym
- Tetra-n-butylphosphonium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 294.89 g/mol | CAS Common Chemistry |
| 294.89099999999996 g/mol | RDKit | |
| 294.891 g/mol | RDKit | |
| 294.888 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].CCCC[P+](CCCC)(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C16H36P.ClH/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=IBWGNZVCJVLSHB-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 80-83 °C | CAS Common Chemistry |
| Name | Tetrabutylphosphonium chloride | 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 | 294.224315462 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
External Resources
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MW = 294.89 g/mol. Edit any field — others recompute live.
