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Molecule
Phosphonium, (5-Carboxypentyl)Triphenyl-, Bromide (1:1)
CAS: 50889-29-7 · C24H26BrO2P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50889-29-7
- Molecular Formula
- C24H26BrO2P
- Molecular Mass
- 457.35 g/mol
Identifiers
CAS Registry Number
50889-29-7
SMILES
Br.O=C([O-])CCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChI Key
JUWYRPZTZSWLCY-UHFFFAOYSA-N
InChI
InChI=1S/C24H25O2P.BrH/c25-24(26)19-11-4-12-20-27(21-13-5-1-6-14-21,22-15-7-2-8-16-22)23-17-9-3-10-18-23;/h1-3,5-10,13-18H,4,11-12,19-20H2;1H
Names and Synonyms
- Phosphonium, (5-Carboxypentyl)Triphenyl-, Bromide (1:1) Synonym
- Phosphonium, (5-carboxypentyl)triphenyl-, bromide (1:1) Synonym
- Phosphonium, (5-carboxypentyl)triphenyl-, bromide Synonym
- (5-Carboxypentyl)triphenylphosphonium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 457.35 g/mol | CAS Common Chemistry |
| 457.348 g/mol | RDKit | |
| Canonical SMILES | [Br-].O=C(O)CCCCC[P+](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C24H25O2P.BrH/c25-24(26)19-11-4-12-20-27(21-13-5-1-6-14-21,22-15-7-2-8-16-22)23-17-9-3-10-18-23;/h1-3,5-10,13-18H,4,11-12,19-20H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=JUWYRPZTZSWLCY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 195-197 °C | CAS Common Chemistry |
| Name | Phosphonium, (5-carboxypentyl)triphenyl-, bromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 40.129999999999995 Ų | RDKit |
| 40.13 Ų | RDKit | |
| 39.89 Ų | chempirical lib | |
| LogP | 3.868700000000003 | RDKit |
| 3.8687 | RDKit | |
| Molar Refractivity | 123.81200000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2083 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 456.085378802 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
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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.
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MW = 457.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C24H26BrO2P.
