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Molecule
[(Ethoxycarbonyl)Methyl]Triphenylphosphonium Chloride
CAS: 17577-28-5 · C22H22ClO2P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 17577-28-5
- Molecular Formula
- C22H22ClO2P
- Molecular Mass
- 384.84 g/mol
Identifiers
CAS Registry Number
17577-28-5
SMILES
CCOC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
InChI Key
DJGHVEPNEJKZBF-UHFFFAOYSA-M
InChI
InChI=1S/C22H22O2P.ClH/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
- [(Ethoxycarbonyl)Methyl]Triphenylphosphonium Chloride Synonym
- Phosphonium, (2-ethoxy-2-oxoethyl)triphenyl-, chloride (1:1) Synonym
- Phosphonium, (carboxymethyl)triphenyl-, chloride, ethyl ester Synonym
- Phosphonium, (2-ethoxy-2-oxoethyl)triphenyl-, chloride Synonym
- (Carboxymethyl)triphenylphosphonium chloride, ethyl ester Synonym
- [(Ethoxycarbonyl)methyl]triphenylphosphonium chloride Synonym
- Triphenylcarbethoxymethylphosphonium chloride Synonym
- (2-Ethoxy-2-oxoethyl)triphenylphosphonium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 384.84 g/mol | CAS Common Chemistry |
| 384.8430000000001 g/mol | RDKit | |
| 384.843 g/mol | RDKit | |
| Canonical SMILES | [Cl-].O=C(OCC)C[P+](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C22H22O2P.ClH/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=DJGHVEPNEJKZBF-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 90 °C @ Solvent: Diethyl ether | CAS Common Chemistry |
| Name | [(Ethoxycarbonyl)methyl]triphenylphosphonium chloride | 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 | 384.104594254 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 384.84 g/mol. Edit any field — others recompute live.
