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Molecule
3,3′-(Phenylimino)Bis[Propanenitrile]
CAS: 1555-66-4 · C12H13N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1555-66-4
- Molecular Formula
- C12H13N3
- Molecular Mass
- 199.26 g/mol
Identifiers
CAS Registry Number
1555-66-4
SMILES
N#CCCN(CCC#N)c1ccccc1
InChI Key
NSVHSAUVIFTVPN-UHFFFAOYSA-N
InChI
InChI=1S/C12H13N3/c13-8-4-10-15(11-5-9-14)12-6-2-1-3-7-12/h1-3,6-7H,4-5,10-11H2
Names and Synonyms
- 3,3′-(Phenylimino)Bis[Propanenitrile] Synonym
- Propanenitrile, 3,3′-(phenylimino)bis- Synonym
- Propionitrile, 3,3′-(phenylimino)di- Synonym
- 3,3′-(Phenylimino)bis[propanenitrile] Synonym
- N,N-Bis(2-cyanoethyl)aniline Synonym
- N,N-Bis(cyanoethyl)aniline Synonym
- N,N-Bis(β-cyanoethyl)aniline Synonym
- Bis(2-cyanoethyl)phenylamine Synonym
- NSC 108353 Synonym
- 3,3′-(Phenylimino)dipropionitrile Synonym
- 3-[(2-Cyanoethyl)(phenyl)amino]propanenitrile Synonym
- 3,3′-(Phenylazanediyl)dipropanenitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.26 g/mol | CAS Common Chemistry |
| 199.25700000000003 g/mol | RDKit | |
| 199.257 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9214 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | N#CCCN(C=1C=CC=CC1)CCC#N | CAS Common Chemistry |
| InChI | InChI=1S/C12H13N3/c13-8-4-10-15(11-5-9-14)12-6-2-1-3-7-12/h1-3,6-7H,4-5,10-11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NSVHSAUVIFTVPN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 80-82 °C | CAS Common Chemistry |
| Name | 3,3′-(Phenylimino)bis[propanenitrile] | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.82 Ų | RDKit |
| LogP | 2.32036 | RDKit |
| 2.3204 | RDKit | |
| Molar Refractivity | 59.11500000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 199.110947416 g/mol | RDKit |
| Boiling Point | 165-167 °C @ 6 Torr | CAS Common Chemistry |
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 |
|---|
200 ppm
180
160
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100
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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.
External Resources
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MW = 199.26 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H13N3.
