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Molecule
Phosphonium, (2-Ethoxy-1-Methyl-2-Oxoethyl)Triphenyl-, Bromide (1:1)
CAS: 30018-16-7 · C23H24BrO2P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 30018-16-7
- Molecular Formula
- C23H24BrO2P
- Molecular Mass
- 443.32 g/mol
Identifiers
CAS Registry Number
30018-16-7
SMILES
CCOC(=O)C(C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChI Key
RSYXORMKBUFAMS-UHFFFAOYSA-M
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
Names and Synonyms
- Phosphonium, (2-Ethoxy-1-Methyl-2-Oxoethyl)Triphenyl-, Bromide (1:1) Synonym
- Phosphonium, (2-ethoxy-1-methyl-2-oxoethyl)triphenyl-, bromide (1:1) Synonym
- Phosphonium, (1-carboxyethyl)triphenyl-, bromide, ethyl ester Synonym
- Phosphonium, (2-ethoxy-1-methyl-2-oxoethyl)triphenyl-, bromide Synonym
- (1-Carboxyethyl)triphenylphosphonium bromide, ethyl ester Synonym
- (1-Ethoxycarbonylethyl)triphenylphosphonium bromide Synonym
- (2-Ethoxy-1-methyl-2-oxoethyl)triphenylphosphonium bromide Synonym
- (1-Ethoxy-1-oxo-propan-2-yl)triphenylphosphonium bromide Synonym
- (1-Ethoxy-1-oxopropan-2-yl)triphenylphosphonium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 443.32 g/mol | CAS Common Chemistry |
| 443.3210000000001 g/mol | RDKit | |
| 443.321 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 |
| 0.9361 | RDKit | |
| Molar Refractivity | 111.24300000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1739 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 442.06972873800004 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 |
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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 = 443.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C23H24BrO2P.
