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Molecule
Phosphonium, (2-Methoxy-2-Oxoethyl)Triphenyl-, Bromide (1:1)
CAS: 1779-58-4 · C21H20BrO2P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1779-58-4
- Molecular Formula
- C21H20BrO2P
- Molecular Mass
- 415.27 g/mol
Identifiers
CAS Registry Number
1779-58-4
SMILES
COC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChI Key
VCWBQLMDSMSVRL-UHFFFAOYSA-M
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
Names and Synonyms
- Phosphonium, (2-Methoxy-2-Oxoethyl)Triphenyl-, Bromide (1:1) Synonym
- Phosphonium, (2-methoxy-2-oxoethyl)triphenyl-, bromide Synonym
- (Carboxymethyl)triphenylphosphonium bromide, methyl ester Synonym
- [(Methoxycarbonyl)methyl]triphenylphosphonium bromide Synonym
- Carbomethoxymethyltriphenylphosphonium bromide Synonym
- (2-Methoxy-2-oxoethyl)triphenylphosphonium bromide Synonym
- Phosphonium, (2-methoxy-2-oxoethyl)triphenyl-, bromide (1:1) Synonym
- Phosphonium, (carboxymethyl)triphenyl-, bromide, methyl ester Synonym
- NSC 136109 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 415.27 g/mol | CAS Common Chemistry |
| 415.2670000000001 g/mol | RDKit | |
| 415.267 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 |
| 0.1575 | RDKit | |
| Molar Refractivity | 102.03100000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0952 | RDKit |
| 0.1 | chempirical lib | |
| Exact Mass | 414.03842861000004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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 = 415.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H20BrO2P.
