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Molecule
Phosphonium, (4-Ethoxy-4-Oxobutyl)Triphenyl-, Bromide (1:1)
CAS: 50479-11-3 · C24H26BrO2P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50479-11-3
- Molecular Formula
- C24H26BrO2P
- Molecular Mass
- 457.35 g/mol
Identifiers
CAS Registry Number
50479-11-3
SMILES
CCOC(=O)CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChI Key
JPZMNVPVVYVXAD-UHFFFAOYSA-M
InChI
InChI=1S/C24H26O2P.BrH/c1-2-26-24(25)19-12-20-27(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23;/h3-11,13-18H,2,12,19-20H2,1H3;1H/q+1;/p-1
Names and Synonyms
- Phosphonium, (4-Ethoxy-4-Oxobutyl)Triphenyl-, Bromide (1:1) Synonym
- Phosphonium, (4-ethoxy-4-oxobutyl)triphenyl-, bromide (1:1) Synonym
- Phosphonium, (4-ethoxy-4-oxobutyl)triphenyl-, bromide Synonym
- [3-(Ethoxycarbonyl)propyl]triphenylphosphonium bromide Synonym
- 3-Carboethoxypropyltriphenylphosphonium bromide Synonym
- NSC 269919 Synonym
- (4-Ethoxy-4-oxobutyl)triphenylphosphonium bromide Synonym
- Triphenyl(3-(ethoxycarbonyl)propyl)phosphonium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 457.35 g/mol | CAS Common Chemistry |
| 457.34800000000007 g/mol | RDKit | |
| 457.348 g/mol | RDKit | |
| Canonical SMILES | [Br-].O=C(OCC)CCC[P+](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C24H26O2P.BrH/c1-2-26-24(25)19-12-20-27(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23;/h3-11,13-18H,2,12,19-20H2,1H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=JPZMNVPVVYVXAD-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 172-174 °C | CAS Common Chemistry |
| Name | Phosphonium, (4-ethoxy-4-oxobutyl)triphenyl-, bromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.3277999999999999 | RDKit |
| 1.3278 | RDKit | |
| Molar Refractivity | 115.88200000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2083 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 456.08537880200004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| 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 = 457.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C24H26BrO2P.
