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Tris(Cyanoethyl)Phosphine
CAS: 4023-53-4 | C9H12N3P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4023-53-4
Molecular Formula:
C9H12N3P
Molecular Mass:
193.19 g/mol
Names and Synonyms:
Tris(Cyanoethyl)Phosphine
Propanenitrile, 3,3′,3′′-phosphinidynetris-
Propionitrile, 3,3′,3′′-phosphinidynetri-
Propionitrile, 3,3′,3′-phosphinidynetri-
3,3′,3′′-Phosphinidynetris[propanenitrile]
Phosphine, tris(2-cyanoethyl)-
Tris(2-cyanoethyl)phosphine
Tris(β-cyanoethyl)phosphine
NSC 41940
3,3′,3′′-Phosphinetriyltripropanenitrile
Identifiers:
SMILES:
N#CCCP(CCC#N)CCC#N
InChI:
InChI=1S/C9H12N3P/c10-4-1-7-13(8-2-5-11)9-3-6-12/h1-3,7-9H2
Key Properties
Melting Point
97 °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 | 193.19 g/mol | CAS Common Chemistry |
| 193.18999999999997 g/mol | RDKit | |
| 193.076884014 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tris(cyanoethyl)phosphine | CAS Common Chemistry |
| Canonical SMILES | N#CCCP(CCC#N)CCC#N | CAS Common Chemistry |
| InChI | InChI=1S/C9H12N3P/c10-4-1-7-13(8-2-5-11)9-3-6-12/h1-3,7-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CHZAMJVESILJGH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 97 °C | CAS Common Chemistry |
| Name | Tris(2-cyanoethyl)phosphine | CAS Common Chemistry |
| Tris(cyanoethyl)phosphine | CAS Common Chemistry | |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 71.37 Ų | RDKit |
| LogP | 2.20934 | RDKit |
| Molar Refractivity | 52.21100000000003 | RDKit |
