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Molecule
Phosphonium, (Cyanomethyl)Triphenyl-, Chloride (1:1)
CAS: 4336-70-3 · C20H17ClNP
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4336-70-3
- Molecular Formula
- C20H17ClNP
- Molecular Mass
- 337.79 g/mol
Identifiers
CAS Registry Number
4336-70-3
SMILES
N#CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
InChI Key
ARPLQAMUUDIHIT-UHFFFAOYSA-M
InChI
InChI=1S/C20H17NP.ClH/c21-16-17-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;/h1-15H,17H2;1H/q+1;/p-1
Names and Synonyms
- Phosphonium, (Cyanomethyl)Triphenyl-, Chloride (1:1) Synonym
- Phosphonium, (cyanomethyl)triphenyl-, chloride (1:1) Synonym
- Phosphonium, (cyanomethyl)triphenyl-, chloride Synonym
- (Cyanomethyl)triphenylphosphonium chloride Synonym
- NSC 92174 Synonym
- (Cyanomethyl)triphenylphosphanium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 337.79 g/mol | CAS Common Chemistry |
| 337.78999999999996 g/mol | RDKit | |
| 337.787 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].N#CC[P+](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C20H17NP.ClH/c21-16-17-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;/h1-15H,17H2;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=ARPLQAMUUDIHIT-UHFFFAOYSA-M | CAS Common Chemistry |
| Melting Point | 244 °C | CAS Common Chemistry |
| Name | Phosphonium, (cyanomethyl)triphenyl-, chloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| 25.59 Ų | chempirical lib | |
| LogP | 0.5080799999999996 | RDKit |
| 0.5081 | RDKit | |
| Molar Refractivity | 95.62800000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.05 | RDKit |
| Exact Mass | 337.078713854 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
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MW = 337.79 g/mol. Edit any field — others recompute live.
