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Molecule
Phosphonium, (2-Oxopropyl)Triphenyl-, Chloride (1:1)
CAS: 1235-21-8 · C21H20ClOP
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1235-21-8
- Molecular Formula
- C21H20ClOP
- Molecular Mass
- 354.82 g/mol
Identifiers
CAS Registry Number
1235-21-8
SMILES
CC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
InChI Key
XAMZZEBAJZJERT-UHFFFAOYSA-M
InChI
InChI=1S/C21H20OP.ClH/c1-18(22)17-23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21;/h2-16H,17H2,1H3;1H/q+1;/p-1
Names and Synonyms
- Phosphonium, (2-Oxopropyl)Triphenyl-, Chloride (1:1) Systematic Name
- Phosphonium, (2-oxopropyl)triphenyl-, chloride (1:1) Synonym
- Phosphonium, acetonyltriphenyl-, chloride Synonym
- Phosphonium, (2-oxopropyl)triphenyl-, chloride Synonym
- Acetonyltriphenylphosphonium chloride Synonym
- (Acetylmethyl)triphenylphosphonium chloride Synonym
- (2-Oxopropyl)triphenylphosphonium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 354.82 g/mol | CAS Common Chemistry |
| 354.817 g/mol | RDKit | |
| 354.814 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].O=C(C)C[P+](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C21H20OP.ClH/c1-18(22)17-23(19-11-5-2-6-12-19,20-13-7-3-8-14-20)21-15-9-4-10-16-21;/h2-16H,17H2,1H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=XAMZZEBAJZJERT-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 234 °C (decomp) | CAS Common Chemistry |
| Name | Phosphonium, (2-oxopropyl)triphenyl-, chloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 0.5734999999999999 | RDKit |
| 0.5735 | RDKit | |
| Molar Refractivity | 100.69600000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0952 | RDKit |
| 0.1 | chempirical lib | |
| Exact Mass | 354.09402957 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 |
|---|
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.
External Resources
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MW = 354.82 g/mol. Edit any field — others recompute live.
