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2-(Acetyloxy)Benzonitrile
CAS: 5715-02-6 | C9H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5715-02-6
Molecular Formula:
C9H7NO2
Molecular Mass:
161.16 g/mol
Names and Synonyms:
2-(Acetyloxy)Benzonitrile
Benzonitrile, 2-(acetyloxy)-
Salicylonitrile, acetate
2-(Acetyloxy)benzonitrile
Acetylsalicylonitrile
2-Cyanophenyl acetate
2-Acetoxybenzonitrile
o-Acetoxybenzonitrile
Identifiers:
SMILES:
CC(=O)Oc1ccccc1C#N
InChI:
InChI=1S/C9H7NO2/c1-7(11)12-9-5-3-2-4-8(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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.16 g/mol | CAS Common Chemistry |
| 161.15999999999997 g/mol | RDKit | |
| 161.047678464 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=CC=CC1OC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO2/c1-7(11)12-9-5-3-2-4-8(9)6-10/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XXLKCUTUGWSJJO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Acetyloxy)benzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.09 Ų | RDKit |
| LogP | 1.4835800000000001 | RDKit |
| Molar Refractivity | 42.46600000000002 | RDKit |
