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3-Acetylbenzonitrile
CAS: 6136-68-1 | C9H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6136-68-1
Molecular Formula:
C9H7NO
Molecular Weight:
145.16099999999997 g/mol
Names and Synonyms:
3-Acetylbenzonitrile
1-(3-Cyanophenyl)ethanone
NSC 210360
m-Acetylbenzonitrile
m-Cyanoacetophenone
3′-Cyanoacetophenone
3-Acetylbenzonitrile
Benzonitrile, m-acetyl-
Benzonitrile, 3-acetyl-
Identifiers:
SMILES:
CC(=O)c1cccc(C#N)c1
InChI:
InChI=1S/C9H7NO/c1-7(11)9-4-2-3-8(5-9)6-10/h2-5H,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 | 145.16 g/mol | Legacy Database |
| LogP | 1.7608800000000002 | RDKit |
| cas-canonical-smile | N#CC1=CC=CC(=C1)C(=O)C None | Legacy Database |
| cas-inchi | InChI=1S/C9H7NO/c1-7(11)9-4-2-3-8(5-9)6-10/h2-5H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=SBCFGFDAZCTSRH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 98-100 °C None | Legacy Database |
| cas-name | 3-Acetylbenzonitrile None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 145.16099999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 145.052763844 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 | 40.86 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.16150000000002 | RDKit |
