Back to Search
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 Mass:
142.16 g/mol
Names and Synonyms:
4-Cyanophenylacetonitrile
Benzeneacetonitrile, 4-cyano-
p-Tolunitrile, α-cyano-
4-Cyanobenzeneacetonitrile
p-Cyanobenzylcyanide
α-Cyano-p-tolunitrile
4-Cyanophenylacetonitrile
1-Cyano-4-(cyanomethyl)benzene
α-Cyano-p-toluonitrile
4-Cyanobenzyl cyanide
(p-Cyanophenyl)acetonitrile
NSC 97215
4-Cyanomethylbenzonitrile
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
Key Properties
Boiling Point
142-143 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
102-104.5 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.16 g/mol | CAS Common Chemistry |
| 142.161 g/mol | RDKit | |
| 142.053098192 g/mol | RDKit | |
| Boiling Point | 142-143 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CC=C(C=C1)CC#N | CAS Common Chemistry |
| InChI | InChI=1S/C9H6N2/c10-6-5-8-1-3-9(7-11)4-2-8/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QILKKAFYAFEWGU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 102-104.5 °C | CAS Common Chemistry |
| Name | 4-Cyanophenylacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.58 Ų | RDKit |
| LogP | 1.62436 | RDKit |
| Molar Refractivity | 40.47400000000002 | RDKit |
