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Molecule
(Methoxymethyl)Triphenylphosphonium Chloride
CAS: 4009-98-7 · C20H20ClOP
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4009-98-7
- Molecular Formula
- C20H20ClOP
- Molecular Mass
- 342.81 g/mol
Identifiers
CAS Registry Number
4009-98-7
SMILES
COC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
InChI Key
SJFNDMHZXCUXSA-UHFFFAOYSA-M
InChI
InChI=1S/C20H20OP.ClH/c1-21-17-22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;/h2-16H,17H2,1H3;1H/q+1;/p-1
Names and Synonyms
- (Methoxymethyl)Triphenylphosphonium Chloride Synonym
- Phosphonium, (methoxymethyl)triphenyl-, chloride (1:1) Synonym
- Phosphonium, (methoxymethyl)triphenyl-, chloride Synonym
- (Methoxymethyl)triphenylphosphonium chloride Synonym
- Triphenyl(methoxymethyl)phosphonium chloride Synonym
- NSC 49223 Synonym
- [(Methyloxy)methyl]triphenylphosphonium chloride Synonym
- (Methoxymethyl)triphenylphosphanium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 342.81 g/mol | CAS Common Chemistry |
| 342.80600000000004 g/mol | RDKit | |
| 342.806 g/mol | RDKit | |
| 342.803 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].O(C)C[P+](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C20H20OP.ClH/c1-21-17-22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20;/h2-16H,17H2,1H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=SJFNDMHZXCUXSA-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 191-193 °C | CAS Common Chemistry |
| Name | (Methoxymethyl)triphenylphosphonium chloride | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 0.5884 | RDKit |
| Molar Refractivity | 97.02400000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 342.09402957 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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.
External Resources
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MW = 342.81 g/mol. Edit any field — others recompute live.
