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2-(Triphenylphosphoranylidene)Acetonitrile
CAS: 16640-68-9 | C20H16NP
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16640-68-9
Molecular Formula:
C20H16NP
Molecular Mass:
301.33 g/mol
Names and Synonyms:
2-(Triphenylphosphoranylidene)Acetonitrile
Acetonitrile, 2-(triphenylphosphoranylidene)-
Acetonitrile, (triphenylphosphoranylidene)-
2-(Triphenylphosphoranylidene)acetonitrile
(Cyanomethylene)triphenylphosphorane
Triphenylcyanomethylenephosphorane
Cyanomethyltriphenylphosphonium ylide
(Cyanomethylene)triphenylphosphine
Triphenylphosphoranylidenacetonitrile
(Cyano)(triphenylphosphoranylidene)methane
(Triphenylphosphoranylidene)acetonitrile
NSC 135204
(Cyanomethylidene)triphenylphosphorane
2-(Triphenyl-λ5-phosphanylidene)acetonitrile
Identifiers:
SMILES:
N#CC=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C20H16NP/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/h1-15,17H
Key Properties
Melting Point
192 °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 |
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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 | 301.33 g/mol | CAS Common Chemistry |
| 301.329 g/mol | RDKit | |
| 301.102036142 g/mol | RDKit | |
| Canonical SMILES | N#CC=P(C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C20H16NP/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/h1-15,17H | CAS Common Chemistry |
| InChI Key | InChIKey=APISVOVOJVZIBA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 192 °C | CAS Common Chemistry |
| Name | 2-(Triphenylphosphoranylidene)acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 3.306280000000002 | RDKit |
| Molar Refractivity | 96.82500000000002 | RDKit |
