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4-Cyanophenylacetonitrile
CAS: 876-31-3 | C9H6N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
876-31-3
Molecular Formula:
C9H6N2
Molecular Weight:
142.161 g/mol
Names and Synonyms:
4-Cyanophenylacetonitrile
4-Cyanomethylbenzonitrile
NSC 97215
(p-Cyanophenyl)acetonitrile
4-Cyanobenzyl cyanide
α-Cyano-p-toluonitrile
1-Cyano-4-(cyanomethyl)benzene
4-Cyanophenylacetonitrile
α-Cyano-p-tolunitrile
p-Cyanobenzylcyanide
4-Cyanobenzeneacetonitrile
p-Tolunitrile, α-cyano-
Benzeneacetonitrile, 4-cyano-
Identifiers:
SMILES:
N#CCc1ccc(C#N)cc1
InChI:
InChI=1S/C9H6N2/c10-6-5-8-1-3-9(7-11)4-2-8/h1-4H,5H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.161 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.053098192 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 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 | 47.58 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.62436 | RDKit |
| molecular_mass | 142.16 g/mol | Legacy Database |
| cas-boiling-point | 142-143 °C @ Press: 1 Torr None | Legacy Database |
| cas-canonical-smile | N#CC1=CC=C(C=C1)CC#N None | Legacy Database |
| cas-inchi | InChI=1S/C9H6N2/c10-6-5-8-1-3-9(7-11)4-2-8/h1-4H,5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=QILKKAFYAFEWGU-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 102-104.5 °C None | Legacy Database |
| cas-name | 4-Cyanophenylacetonitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.47400000000002 | RDKit |
