Back to Search
Molecule
Tetradecyltriphenylphosphonium Bromide
CAS: 25791-20-2 · C32H44BrP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 25791-20-2
- Molecular Formula
- C32H44BrP
- Molecular Mass
- 539.58 g/mol
Identifiers
CAS Registry Number
25791-20-2
SMILES
CCCCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChI Key
FUMBGFNGBMYHGH-UHFFFAOYSA-M
InChI
InChI=1S/C32H44P.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-22-29-33(30-23-16-13-17-24-30,31-25-18-14-19-26-31)32-27-20-15-21-28-32;/h13-21,23-28H,2-12,22,29H2,1H3;1H/q+1;/p-1
Names and Synonyms
- Tetradecyltriphenylphosphonium Bromide Common Name
- Phosphonium, triphenyltetradecyl-, bromide (1:1) Synonym
- Phosphonium, triphenyltetradecyl-, bromide Synonym
- Triphenyltetradecylphosphonium bromide Synonym
- Tetradecyltriphenylphosphonium bromide Synonym
- TDTPPB Synonym
- Myristyltriphenyl phosphonium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 539.58 g/mol | CAS Common Chemistry |
| 539.5820000000001 g/mol | RDKit | |
| 539.582 g/mol | RDKit | |
| Canonical SMILES | [Br-].C=1C=CC(=CC1)[P+](C=2C=CC=CC2)(C=3C=CC=CC3)CCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C32H44P.BrH/c1-2-3-4-5-6-7-8-9-10-11-12-22-29-33(30-23-16-13-17-24-30,31-25-18-14-19-26-31)32-27-20-15-21-28-32;/h13-21,23-28H,2-12,22,29H2,1H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=FUMBGFNGBMYHGH-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 97 °C @ Solvent: Diethyl ether | CAS Common Chemistry |
| Name | Tetradecyltriphenylphosphonium bromide | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 16 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.685600000000008 | RDKit |
| 5.6856 | RDKit | |
| Molar Refractivity | 151.09299999999973 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4375 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 538.236400138 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 539.58 g/mol. Edit any field — others recompute live.
