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Methyltriphenylphosphonium Chloride
CAS: 1031-15-8 | C19H18ClP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1031-15-8
Molecular Formula:
C19H18ClP
Molecular Mass:
312.78 g/mol
Names and Synonyms:
Methyltriphenylphosphonium Chloride
Phosphonium, methyltriphenyl-, chloride (1:1)
Phosphonium, methyltriphenyl-, chloride
Methyltriphenylphosphonium chloride
Triphenylmethylphosphonium chloride
B 150
B 150 (antioxidant)
Identifiers:
SMILES:
C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
InChI:
InChI=1S/C19H18P.ClH/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;/h2-16H,1H3;1H/q+1;/p-1
Key Properties
Melting Point
217-218.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 312.78 g/mol | CAS Common Chemistry |
| 312.083464886 g/mol | RDKit | |
| Canonical SMILES | [Cl-].C=1C=CC(=CC1)[P+](C=2C=CC=CC2)(C=3C=CC=CC3)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H18P.ClH/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;/h2-16H,1H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=QRPRIOOKPZSVFN-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 217-218.5 °C | CAS Common Chemistry |
| Name | Methyltriphenylphosphonium chloride | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 0.6142999999999998 | RDKit |
| Molar Refractivity | 91.07200000000005 | RDKit |
