Back to Search
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
Names and Synonyms:
Tetradecyltriphenylphosphonium Bromide
Phosphonium, triphenyltetradecyl-, bromide (1:1)
Phosphonium, triphenyltetradecyl-, bromide
Triphenyltetradecylphosphonium bromide
Tetradecyltriphenylphosphonium bromide
TDTPPB
Myristyltriphenyl phosphonium bromide
Identifiers:
SMILES:
CCCCCCCCCCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
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
Key Properties
Melting Point
97 °C @ Solvent: Diethyl ether
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 539.58 g/mol | CAS Common Chemistry |
| 539.5820000000001 g/mol | RDKit | |
| 538.236400138 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 |
| Molar Refractivity | 151.09299999999973 | RDKit |
