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Molecule
3,3′,3′′-Phosphinetriyltripropanenitrile
CAS: 4023-53-4 · C9H12N3P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4023-53-4
- Molecular Formula
- C9H12N3P
- Molecular Mass
- 193.19 g/mol
Identifiers
CAS Registry Number
4023-53-4
SMILES
N#CCCP(CCC#N)CCC#N
InChI Key
CHZAMJVESILJGH-UHFFFAOYSA-N
InChI
InChI=1S/C9H12N3P/c10-4-1-7-13(8-2-5-11)9-3-6-12/h1-3,7-9H2
Names and Synonyms
- 3,3′,3′′-Phosphinetriyltripropanenitrile Synonym
- Tris(Cyanoethyl)Phosphine Synonym
- Propanenitrile, 3,3′,3′′-phosphinidynetris- Synonym
- Propionitrile, 3,3′,3′′-phosphinidynetri- Synonym
- Propionitrile, 3,3′,3′-phosphinidynetri- Synonym
- 3,3′,3′′-Phosphinidynetris[propanenitrile] Synonym
- Phosphine, tris(2-cyanoethyl)- Synonym
- Tris(2-cyanoethyl)phosphine Synonym
- Tris(β-cyanoethyl)phosphine Synonym
- NSC 41940 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.19 g/mol | CAS Common Chemistry |
| 193.18999999999997 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 |
| 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 |
| 2.2093 | RDKit | |
| Molar Refractivity | 52.21100000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 193.076884014 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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40
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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.
External Resources
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MW = 193.19 g/mol. Edit any field — others recompute live.
