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Molecule
Phosphonium, [2-(Dimethylamino)Ethyl]Triphenyl-, Bromide (1:1)
CAS: 21331-80-6 · C22H25BrNP
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21331-80-6
- Molecular Formula
- C22H25BrNP
- Molecular Mass
- 414.33 g/mol
Identifiers
CAS Registry Number
21331-80-6
SMILES
CN(C)CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChI Key
YIIHEMGEQQWSMA-UHFFFAOYSA-M
InChI
InChI=1S/C22H25NP.BrH/c1-23(2)18-19-24(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22;/h3-17H,18-19H2,1-2H3;1H/q+1;/p-1
Names and Synonyms
- Phosphonium, [2-(Dimethylamino)Ethyl]Triphenyl-, Bromide (1:1) Synonym
- Phosphonium, [2-(dimethylamino)ethyl]triphenyl-, bromide (1:1) Synonym
- Phosphonium, [2-(dimethylamino)ethyl]triphenyl-, bromide Synonym
- [2-(Dimethylamino)ethyl]triphenylphosphonium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 414.33 g/mol | CAS Common Chemistry |
| 414.32700000000006 g/mol | RDKit | |
| 414.327 g/mol | RDKit | |
| Canonical SMILES | [Br-].C=1C=CC(=CC1)[P+](C=2C=CC=CC2)(C=3C=CC=CC3)CCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C22H25NP.BrH/c1-23(2)18-19-24(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22;/h3-17H,18-19H2,1-2H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=YIIHEMGEQQWSMA-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 204-205 °C | CAS Common Chemistry |
| Name | Phosphonium, [2-(dimethylamino)ethyl]triphenyl-, bromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| LogP | 0.5461000000000007 | RDKit |
| 0.5461 | RDKit | |
| Molar Refractivity | 108.56900000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 413.09079853 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.
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MW = 414.33 g/mol. Edit any field — others recompute live.
