Back to Search
Molecule
Phosphonium, (2-Ethoxy-2-Oxoethyl)Triphenyl-, Bromide (1:1)
CAS: 1530-45-6 · C22H22BrO2P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1530-45-6
- Molecular Formula
- C22H22BrO2P
- Molecular Mass
- 429.29 g/mol
Identifiers
CAS Registry Number
1530-45-6
SMILES
CCOC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChI Key
VJVZPTPOYCJFNI-UHFFFAOYSA-M
InChI
InChI=1S/C22H22O2P.BrH/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;/h3-17H,2,18H2,1H3;1H/q+1;/p-1
Names and Synonyms
- Phosphonium, (2-Ethoxy-2-Oxoethyl)Triphenyl-, Bromide (1:1) Synonym
- Phosphonium, (2-ethoxy-2-oxoethyl)triphenyl-, bromide (1:1) Synonym
- Phosphonium, (carboxymethyl)triphenyl-, bromide, ethyl ester Synonym
- Phosphonium, (2-ethoxy-2-oxoethyl)triphenyl-, bromide Synonym
- (Carboxymethyl)triphenylphosphonium bromide ethyl ester Synonym
- (Carbethoxymethyl)triphenylphosphonium bromide Synonym
- Ethoxycarbonylmethyltriphenylphosphonium bromide Synonym
- Carboethoxymethyltriphenylphosphonium bromide Synonym
- (2-Ethoxy-2-oxoethyl)(triphenyl)phosphonium bromide Synonym
- NSC 60450 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 429.29 g/mol | CAS Common Chemistry |
| 429.2940000000001 g/mol | RDKit | |
| 429.294 g/mol | RDKit | |
| Canonical SMILES | [Br-].O=C(OCC)C[P+](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C22H22O2P.BrH/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;/h3-17H,2,18H2,1H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=VJVZPTPOYCJFNI-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 157 °C | CAS Common Chemistry |
| Name | Phosphonium, (2-ethoxy-2-oxoethyl)triphenyl-, bromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.5475999999999999 | RDKit |
| 0.5476 | RDKit | |
| Molar Refractivity | 106.64800000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1364 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 428.05407867400004 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
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.
External Resources
Convert
Quick conversion
MW = 429.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H22BrO2P.
