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Molecule
Phosphonium, [2-(1,1-Dimethylethoxy)-2-Oxoethyl]Triphenyl-, Chloride (1:1)
CAS: 35000-37-4 · C24H26ClO2P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 35000-37-4
- Molecular Formula
- C24H26ClO2P
- Molecular Mass
- 412.90 g/mol
Identifiers
CAS Registry Number
35000-37-4
SMILES
CC(C)(C)OC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
InChI Key
PWEGQXPODNSKMU-UHFFFAOYSA-M
InChI
InChI=1S/C24H26O2P.ClH/c1-24(2,3)26-23(25)19-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h4-18H,19H2,1-3H3;1H/q+1;/p-1
Names and Synonyms
- Phosphonium, [2-(1,1-Dimethylethoxy)-2-Oxoethyl]Triphenyl-, Chloride (1:1) Synonym
- Phosphonium, [2-(1,1-dimethylethoxy)-2-oxoethyl]triphenyl-, chloride (1:1) Synonym
- Phosphonium, [2-(1,1-dimethylethoxy)-2-oxoethyl]triphenyl-, chloride Synonym
- (Carboxymethyl)triphenylphosphonium chloride, tert-butyl ester Synonym
- (tert-Butoxycarbonylmethyl)triphenylphosphonium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 412.90 g/mol | CAS Common Chemistry |
| 412.89700000000005 g/mol | RDKit | |
| 412.897 g/mol | RDKit | |
| 412.894 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].O=C(OC(C)(C)C)C[P+](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C24H26O2P.ClH/c1-24(2,3)26-23(25)19-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h4-18H,19H2,1-3H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=PWEGQXPODNSKMU-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 172-173 °C @ Solvent: Acetonitrile | CAS Common Chemistry |
| Name | Phosphonium, [2-(1,1-dimethylethoxy)-2-oxoethyl]triphenyl-, chloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 28 | 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 | 1.3261999999999998 | RDKit |
| 1.3262 | RDKit | |
| Molar Refractivity | 115.86000000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2083 | RDKit |
| 0.21 | chempirical lib | |
| Exact Mass | 412.135894382 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 |
|---|
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 = 412.90 g/mol. Edit any field — others recompute live.
