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2-Phenylpropionitrile
CAS: 1823-91-2 | C9H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1823-91-2
Molecular Formula:
C9H9N
Molecular Weight:
131.17799999999997 g/mol
Names and Synonyms:
2-Phenylpropionitrile
Benzeneacetonitrile, α-methyl-
Hydratroponitrile
α-Methylbenzeneacetonitrile
α-Phenylpropionitrile
2-Phenylpropionitrile
α-Methylbenzyl cyanide
α-Phenylethyl cyanide
2-Phenylpropanenitrile
α-Cyanoethylbenzene
α-Methylphenylacetonitrile
dl-α-Phenylethyl isocyanide
(±)-2-Phenylpropionitrile
dl-2-Phenylpropionitrile
(±)-α-Methylbenzeneacetonitrile
(±)-α-Methylbenzyl cyanide
NSC 11264
NSC 37485
Identifiers:
SMILES:
CC(C#N)c1ccccc1
InChI:
InChI=1S/C9H9N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 131.18 g/mol | Legacy Database |
| density | 0.99 g/cm³ | Legacy Database |
| cas-boiling-point | 231 °C None | Legacy Database |
| cas-canonical-smile | N#CC(C=1C=CC=CC1)C None | Legacy Database |
| cas-density | 0.98542 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H9N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=NVAOLENBKNECGF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 210 °C @ Solvent: Diethyl ether, Chloroform None | Legacy Database |
| cas-name | 2-Phenylpropionitrile None | Legacy Database |
| LogP | 2.3136800000000006 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 131.17799999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 131.073499288 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 23.79 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.47000000000002 | RDKit |
