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Molecule
Phosphonium, Hexadecyltriphenyl-, Bromide (1:1)
CAS: 14866-43-4 · C34H48BrP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14866-43-4
- Molecular Formula
- C34H48BrP
- Molecular Mass
- 567.64 g/mol
Identifiers
CAS Registry Number
14866-43-4
SMILES
CCCCCCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChI Key
UXMZNEHSMYESLH-UHFFFAOYSA-M
InChI
InChI=1S/C34H48P.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24-31-35(32-25-18-15-19-26-32,33-27-20-16-21-28-33)34-29-22-17-23-30-34;/h15-23,25-30H,2-14,24,31H2,1H3;1H/q+1;/p-1
Names and Synonyms
- Phosphonium, Hexadecyltriphenyl-, Bromide (1:1) Systematic Name
- Phosphonium, hexadecyltriphenyl-, bromide (1:1) Synonym
- Phosphonium, hexadecyltriphenyl-, bromide Synonym
- Hexadecyltriphenylphosphonium bromide Synonym
- Cetyltriphenylphosphonium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 567.64 g/mol | CAS Common Chemistry |
| 567.6360000000001 g/mol | RDKit | |
| 567.636 g/mol | RDKit | |
| Canonical SMILES | [Br-].C=1C=CC(=CC1)[P+](C=2C=CC=CC2)(C=3C=CC=CC3)CCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C34H48P.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-24-31-35(32-25-18-15-19-26-32,33-27-20-16-21-28-33)34-29-22-17-23-30-34;/h15-23,25-30H,2-14,24,31H2,1H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=UXMZNEHSMYESLH-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 101 °C @ Solvent: Diethyl ether | CAS Common Chemistry |
| Name | Phosphonium, hexadecyltriphenyl-, bromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 36 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 18 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.4658000000000095 | RDKit |
| 6.4658 | RDKit | |
| Molar Refractivity | 160.3269999999996 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4706 | RDKit |
| 0.47 | chempirical lib | |
| Exact Mass | 566.2677002659999 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 = 567.64 g/mol. Edit any field — others recompute live.
