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Phosphonium, (2-Carboxyethyl)Triphenyl-, Bromide (1:1)
CAS: 51114-94-4 | C21H20BrO2P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51114-94-4
Molecular Formula:
C21H20BrO2P
Molecular Mass:
415.27 g/mol
Names and Synonyms:
Phosphonium, (2-Carboxyethyl)Triphenyl-, Bromide (1:1)
Phosphonium, (2-carboxyethyl)triphenyl-, bromide (1:1)
Phosphonium, (2-carboxyethyl)triphenyl-, bromide
(2-Carboxyethyl)triphenylphosphonium bromide
(β-Carboxyethyl)triphenylphosphonium bromide
3-(Triphenylphosphonium)propionic acid bromide
NSC 84145
Identifiers:
SMILES:
Br.O=C([O-])CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C21H19O2P.BrH/c22-21(23)16-17-24(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;/h1-15H,16-17H2;1H
Key Properties
Melting Point
186 °C
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 | 415.27 g/mol | CAS Common Chemistry |
| 415.26700000000005 g/mol | RDKit | |
| 414.03842861 g/mol | RDKit | |
| Canonical SMILES | [Br-].O=C(O)CC[P+](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C21H19O2P.BrH/c22-21(23)16-17-24(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;/h1-15H,16-17H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=BVKRDNIULHRLCO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 186 °C | CAS Common Chemistry |
| Name | Phosphonium, (2-carboxyethyl)triphenyl-, bromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 40.129999999999995 Ų | RDKit |
| LogP | 2.6984000000000012 | RDKit |
| Molar Refractivity | 109.96100000000001 | RDKit |
