Back to Search
Isopropyltriphenylphosphonium Iodide
CAS: 24470-78-8 | C21H22IP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24470-78-8
Molecular Formula:
C21H22IP
Molecular Mass:
432.29 g/mol
Names and Synonyms:
Isopropyltriphenylphosphonium Iodide
Phosphonium, (1-methylethyl)triphenyl-, iodide (1:1)
Phosphonium, isopropyltriphenyl-, iodide
Phosphonium, (1-methylethyl)triphenyl-, iodide
Isopropyltriphenylphosphonium iodide
Triphenylisopropylphosphonium iodide
NSC 140615
(1-Methylethyl)triphenylphosphonium iodide
Identifiers:
SMILES:
CC(C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
InChI:
InChI=1S/C21H22P.HI/c1-18(2)22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;/h3-18H,1-2H3;1H/q+1;/p-1
Key Properties
Melting Point
195-196 °C @ Solvent: Ethanol, 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 | 432.29 g/mol | CAS Common Chemistry |
| 432.285 g/mol | RDKit | |
| 432.050385334 g/mol | RDKit | |
| Canonical SMILES | [I-].C=1C=CC(=CC1)[P+](C=2C=CC=CC2)(C=3C=CC=CC3)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C21H22P.HI/c1-18(2)22(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;/h3-18H,1-2H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=HHBXWXJLQYJJBW-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 195-196 °C @ Solvent: Ethanol, Diethyl ether | CAS Common Chemistry |
| Name | Isopropyltriphenylphosphonium iodide | 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 | 1.3928999999999991 | RDKit |
| Molar Refractivity | 100.28400000000005 | RDKit |
