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Molecule
Phosphonium, (Chloromethyl)Triphenyl-, Chloride (1:1)
CAS: 5293-84-5 · C19H17Cl2P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5293-84-5
- Molecular Formula
- C19H17Cl2P
- Molecular Mass
- 347.23 g/mol
Identifiers
CAS Registry Number
5293-84-5
SMILES
ClC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
InChI Key
SXYFAZGVNNYGJQ-UHFFFAOYSA-M
InChI
InChI=1S/C19H17ClP.ClH/c20-16-21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;/h1-15H,16H2;1H/q+1;/p-1
Names and Synonyms
- Phosphonium, (Chloromethyl)Triphenyl-, Chloride (1:1) Synonym
- Phosphonium, (chloromethyl)triphenyl-, chloride (1:1) Synonym
- Phosphonium, (chloromethyl)triphenyl-, chloride Synonym
- (Chloromethyl)triphenylphosphonium chloride Synonym
- NSC 93980 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 347.23 g/mol | CAS Common Chemistry |
| 347.225 g/mol | RDKit | |
| 347.219 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].ClC[P+](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C19H17ClP.ClH/c20-16-21(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19;/h1-15H,16H2;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=SXYFAZGVNNYGJQ-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 256-258 °C | CAS Common Chemistry |
| Name | Phosphonium, (chloromethyl)triphenyl-, chloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.180799999999999 | RDKit |
| 1.1808 | RDKit | |
| Molar Refractivity | 95.86800000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0526 | RDKit |
| 0.05 | chempirical lib | |
| Exact Mass | 346.044492534 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.
External Resources
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MW = 347.23 g/mol. Edit any field — others recompute live.
