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N-(4-Cyanophenyl)Acetamide
CAS: 35704-19-9 | C9H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
35704-19-9
Molecular Formula:
C9H8N2O
Molecular Mass:
160.18 g/mol
Names and Synonyms:
N-(4-Cyanophenyl)Acetamide
Acetamide, N-(4-cyanophenyl)-
Acetanilide, 4′-cyano-
N-(4-Cyanophenyl)acetamide
4′-Cyanoacetanilide
p-Acetamidobenzonitrile
4-Cyanoacetanilide
p-Cyanoacetanilide
4-Acetamidobenzonitrile
N-Acetyl-4-cyanoaniline
NSC 88010
4-Acetylaminobenzonitrile
Identifiers:
SMILES:
CC(O)=Nc1ccc(C#N)cc1
InChI:
InChI=1S/C9H8N2O/c1-7(12)11-9-4-2-8(6-10)3-5-9/h2-5H,1H3,(H,11,12)
Key Properties
Melting Point
206-208 °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 | 160.18 g/mol | CAS Common Chemistry |
| 160.176 g/mol | RDKit | |
| 160.063662876 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C=C1)NC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H8N2O/c1-7(12)11-9-4-2-8(6-10)3-5-9/h2-5H,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=UFKRTEWFEYWIHD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 206-208 °C | CAS Common Chemistry |
| Name | N-(4-Cyanophenyl)acetamide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.38 Ų | RDKit |
| LogP | 2.1661799999999998 | RDKit |
| Molar Refractivity | 46.55480000000002 | RDKit |
