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4-Acetylbenzonitrile
CAS: 1443-80-7 | C9H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1443-80-7
Molecular Formula:
C9H7NO
Molecular Mass:
145.16 g/mol
Names and Synonyms:
4-Acetylbenzonitrile
Benzonitrile, 4-acetyl-
Benzonitrile, p-acetyl-
4-Acetylbenzonitrile
p-Cyanoacetophenone
4-Cyanoacetophenone
4′-Cyanoacetophenone
4-Cyanophenyl methyl ketone
p-Acetylbenzonitrile
Methyl p-cyanophenyl ketone
p-Cyanophenyl methyl ketone
1-(4-Cyanophenyl)ethanone
1-Acetyl-4-benzonitrile
Methyl 4-cyanophenyl ketone
Identifiers:
SMILES:
CC(=O)c1ccc(C#N)cc1
InChI:
InChI=1S/C9H7NO/c1-7(11)9-4-2-8(6-10)3-5-9/h2-5H,1H3
Key Properties
Boiling Point
117 °C @ Press: 4 Torr
CAS Common Chemistry
Melting Point
57-58 °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 | 145.16 g/mol | CAS Common Chemistry |
| 145.161 g/mol | RDKit | |
| 145.052763844 g/mol | RDKit | |
| Boiling Point | 117 °C @ Press: 4 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CC=C(C=C1)C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO/c1-7(11)9-4-2-8(6-10)3-5-9/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NLPHXWGWBKZSJC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 57-58 °C | CAS Common Chemistry |
| Name | 4-Acetylbenzonitrile | 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 | 40.86 Ų | RDKit |
| LogP | 1.7608800000000002 | RDKit |
| Molar Refractivity | 41.16150000000002 | RDKit |
