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Phosphonium, (2-Ethoxy-1-Methyl-2-Oxoethyl)Triphenyl-, Bromide (1:1)
CAS: 30018-16-7 | C23H24BrO2P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
30018-16-7
Molecular Formula:
C23H24BrO2P
Molecular Mass:
443.32 g/mol
Names and Synonyms:
Phosphonium, (2-Ethoxy-1-Methyl-2-Oxoethyl)Triphenyl-, Bromide (1:1)
Phosphonium, (2-ethoxy-1-methyl-2-oxoethyl)triphenyl-, bromide (1:1)
Phosphonium, (1-carboxyethyl)triphenyl-, bromide, ethyl ester
Phosphonium, (2-ethoxy-1-methyl-2-oxoethyl)triphenyl-, bromide
(1-Carboxyethyl)triphenylphosphonium bromide, ethyl ester
(1-Ethoxycarbonylethyl)triphenylphosphonium bromide
(2-Ethoxy-1-methyl-2-oxoethyl)triphenylphosphonium bromide
(1-Ethoxy-1-oxo-propan-2-yl)triphenylphosphonium bromide
(1-Ethoxy-1-oxopropan-2-yl)triphenylphosphonium bromide
Identifiers:
SMILES:
CCOC(=O)C(C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChI:
InChI=1S/C23H24O2P.BrH/c1-3-25-23(24)19(2)26(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h4-19H,3H2,1-2H3;1H/q+1;/p-1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 443.32 g/mol | CAS Common Chemistry |
| 443.3210000000001 g/mol | RDKit | |
| 442.06972873800004 g/mol | RDKit | |
| Canonical SMILES | [Br-].O=C(OCC)C(C)[P+](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C23H24O2P.BrH/c1-3-25-23(24)19(2)26(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h4-19H,3H2,1-2H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=RSYXORMKBUFAMS-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Phosphonium, (2-ethoxy-1-methyl-2-oxoethyl)triphenyl-, bromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 27 | 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 | 0.9360999999999997 | RDKit |
| Molar Refractivity | 111.24300000000002 | RDKit |
