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Molecule
Isopropyltriphenylphosphonium Iodide
CAS: 24470-78-8 · C21H22IP
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 24470-78-8
- Molecular Formula
- C21H22IP
- Molecular Mass
- 432.29 g/mol
Identifiers
CAS Registry Number
24470-78-8
SMILES
CC(C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[I-]
InChI Key
HHBXWXJLQYJJBW-UHFFFAOYSA-M
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
Names and Synonyms
- Isopropyltriphenylphosphonium Iodide Synonym
- Phosphonium, (1-methylethyl)triphenyl-, iodide (1:1) Synonym
- Phosphonium, isopropyltriphenyl-, iodide Synonym
- Phosphonium, (1-methylethyl)triphenyl-, iodide Synonym
- Isopropyltriphenylphosphonium iodide Synonym
- Triphenylisopropylphosphonium iodide Synonym
- NSC 140615 Synonym
- (1-Methylethyl)triphenylphosphonium iodide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 432.29 g/mol | CAS Common Chemistry |
| 432.285 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 |
| 1.3929 | RDKit | |
| Molar Refractivity | 100.28400000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 432.050385334 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.
External Resources
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MW = 432.29 g/mol. Edit any field — others recompute live.
