Back to Search
Molecule
Phosphonium, Triphenyl-2-Propyn-1-Yl-, Bromide (1:1)
CAS: 2091-46-5 · C21H18BrP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2091-46-5
- Molecular Formula
- C21H18BrP
- Molecular Mass
- 381.25 g/mol
Identifiers
CAS Registry Number
2091-46-5
SMILES
C#CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChI Key
AFZDAWIXETXKRE-UHFFFAOYSA-M
InChI
InChI=1S/C21H18P.BrH/c1-2-18-22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;/h1,3-17H,18H2;1H/q+1;/p-1
Names and Synonyms
- Phosphonium, Triphenyl-2-Propyn-1-Yl-, Bromide (1:1) Synonym
- Phosphonium, triphenyl-2-propyn-1-yl-, bromide (1:1) Synonym
- Phosphonium, triphenyl-2-propynyl-, bromide Synonym
- Triphenyl-2-propynylphosphonium bromide Synonym
- Propargyltriphenylphosphonium bromide Synonym
- Triphenylpropargylphosphonium bromide Synonym
- 2-Propynyltriphenylphosphonium bromide Synonym
- NSC 219251 Synonym
- P 1379 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 381.25 g/mol | CAS Common Chemistry |
| 381.253 g/mol | RDKit | |
| Canonical SMILES | [Br-].C#CC[P+](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C21H18P.BrH/c1-2-18-22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;/h1,3-17H,18H2;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=AFZDAWIXETXKRE-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 164-167 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Phosphonium, triphenyl-2-propyn-1-yl-, bromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 0.6176999999999999 | RDKit |
| 0.6177 | RDKit | |
| Molar Refractivity | 98.84800000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0476 | RDKit |
| 0.05 | chempirical lib | |
| Exact Mass | 380.032949306 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 = 381.25 g/mol. Edit any field — others recompute live.
