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Molecule
3-(Phenylamino)Propanenitrile
CAS: 1075-76-9 · C9H10N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1075-76-9
- Molecular Formula
- C9H10N2
- Molecular Mass
- 146.19 g/mol
Identifiers
CAS Registry Number
1075-76-9
SMILES
N#CCCNc1ccccc1
InChI Key
FENJKTQEFUPECW-UHFFFAOYSA-N
InChI
InChI=1S/C9H10N2/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6,11H,4,8H2
Names and Synonyms
- 3-(Phenylamino)Propanenitrile Systematic Name
- Propanenitrile, 3-(phenylamino)- Synonym
- Propionitrile, 3-anilino- Synonym
- 3-(Phenylamino)propanenitrile Synonym
- N-(β-Cyanoethyl)aniline Synonym
- β-Anilinopropionitrile Synonym
- 3-Anilinopropionitrile Synonym
- N-(2-Cyanoethyl)aniline Synonym
- N-(Cyanoethyl)aniline Synonym
- (β-Cyanoethyl)aniline Synonym
- 3-(Phenylamino)propionitrile Synonym
- NSC 80663 Synonym
- 3-(N-Phenylamino)propionitrile Synonym
- 3-Anilinopropanenitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.19 g/mol | CAS Common Chemistry |
| 146.19299999999998 g/mol | RDKit | |
| 146.193 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.9480 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | N#CCCNC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10N2/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6,11H,4,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FENJKTQEFUPECW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 49 °C @ Solvent: Water, Ethanol | CAS Common Chemistry |
| Name | 3-(Phenylamino)propanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.82 Ų | RDKit |
| LogP | 2.01218 | RDKit |
| 2.0122 | RDKit | |
| Molar Refractivity | 45.161700000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 146.08439832 g/mol | RDKit |
| Boiling Point | 171 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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 = 146.19 g/mol; density = 0.950 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10N2.
