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Phosphonium, (Cyanomethyl)Triphenyl-, Chloride (1:1)
CAS: 4336-70-3 | C20H17ClNP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4336-70-3
Molecular Formula:
C20H17ClNP
Molecular Mass:
337.79 g/mol
Names and Synonyms:
Phosphonium, (Cyanomethyl)Triphenyl-, Chloride (1:1)
Phosphonium, (cyanomethyl)triphenyl-, chloride (1:1)
Phosphonium, (cyanomethyl)triphenyl-, chloride
(Cyanomethyl)triphenylphosphonium chloride
NSC 92174
(Cyanomethyl)triphenylphosphanium chloride
Identifiers:
SMILES:
N#CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
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
Key Properties
Melting Point
244 °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 | 337.79 g/mol | CAS Common Chemistry |
| 337.78999999999996 g/mol | RDKit | |
| 337.078713854 g/mol | RDKit | |
| 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 |
| LogP | 0.5080799999999996 | RDKit |
| Molar Refractivity | 95.62800000000003 | RDKit |
