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Molecule
2-(Triphenylphosphoranylidene)Acetonitrile
CAS: 16640-68-9 · C20H16NP
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16640-68-9
- Molecular Formula
- C20H16NP
- Molecular Mass
- 301.33 g/mol
Identifiers
CAS Registry Number
16640-68-9
SMILES
N#CC=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChI Key
APISVOVOJVZIBA-UHFFFAOYSA-N
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
Names and Synonyms
- 2-(Triphenylphosphoranylidene)Acetonitrile Systematic Name
- Acetonitrile, 2-(triphenylphosphoranylidene)- Synonym
- Acetonitrile, (triphenylphosphoranylidene)- Synonym
- 2-(Triphenylphosphoranylidene)acetonitrile Synonym
- (Cyanomethylene)triphenylphosphorane Synonym
- Triphenylcyanomethylenephosphorane Synonym
- Cyanomethyltriphenylphosphonium ylide Synonym
- (Cyanomethylene)triphenylphosphine Synonym
- Triphenylphosphoranylidenacetonitrile Synonym
- (Cyano)(triphenylphosphoranylidene)methane Synonym
- (Triphenylphosphoranylidene)acetonitrile Synonym
- NSC 135204 Synonym
- (Cyanomethylidene)triphenylphosphorane Synonym
- 2-(Triphenyl-λ5-phosphanylidene)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 301.33 g/mol | CAS Common Chemistry |
| 301.329 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 |
| 25.59 Ų | chempirical lib | |
| LogP | 3.306280000000002 | RDKit |
| 3.3063 | RDKit | |
| 3.55 | chempirical lib | |
| Molar Refractivity | 96.82500000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 301.102036142 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 301.33 g/mol. Edit any field — others recompute live.
