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Phosphonium, (2-Methoxy-2-Oxoethyl)Triphenyl-, Bromide (1:1)
CAS: 1779-58-4 | C21H20BrO2P
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
1779-58-4
Molecular Formula:
C21H20BrO2P
Molecular Mass:
415.27 g/mol
Names and Synonyms:
Phosphonium, (2-Methoxy-2-Oxoethyl)Triphenyl-, Bromide (1:1)
Phosphonium, (2-methoxy-2-oxoethyl)triphenyl-, bromide
(Carboxymethyl)triphenylphosphonium bromide, methyl ester
[(Methoxycarbonyl)methyl]triphenylphosphonium bromide
Carbomethoxymethyltriphenylphosphonium bromide
(2-Methoxy-2-oxoethyl)triphenylphosphonium bromide
Phosphonium, (2-methoxy-2-oxoethyl)triphenyl-, bromide (1:1)
Phosphonium, (carboxymethyl)triphenyl-, bromide, methyl ester
NSC 136109
Identifiers:
SMILES:
COC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChI:
InChI=1S/C21H20O2P.BrH/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;/h2-16H,17H2,1H3;1H/q+1;/p-1
Key Properties
Melting Point
145-155 °C (decomp)
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 |
| 415.2670000000001 g/mol | RDKit | |
| 414.03842861000004 g/mol | RDKit | |
| Canonical SMILES | [Br-].O=C(OC)C[P+](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C21H20O2P.BrH/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;/h2-16H,17H2,1H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=VCWBQLMDSMSVRL-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 145-155 °C (decomp) | CAS Common Chemistry |
| Name | Phosphonium, (2-methoxy-2-oxoethyl)triphenyl-, bromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.1575000000000002 | RDKit |
| Molar Refractivity | 102.03100000000003 | RDKit |
