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Molecule
2-(Acetyloxy)Benzonitrile
CAS: 5715-02-6 · C9H7NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5715-02-6
- Molecular Formula
- C9H7NO2
- Molecular Mass
- 161.16 g/mol
Identifiers
CAS Registry Number
5715-02-6
SMILES
CC(=O)Oc1ccccc1C#N
InChI Key
XXLKCUTUGWSJJO-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO2/c1-7(11)12-9-5-3-2-4-8(9)6-10/h2-5H,1H3
Names and Synonyms
- 2-(Acetyloxy)Benzonitrile Synonym
- Benzonitrile, 2-(acetyloxy)- Synonym
- Salicylonitrile, acetate Synonym
- 2-(Acetyloxy)benzonitrile Synonym
- Acetylsalicylonitrile Synonym
- 2-Cyanophenyl acetate Synonym
- 2-Acetoxybenzonitrile Synonym
- o-Acetoxybenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.16 g/mol | CAS Common Chemistry |
| 161.15999999999997 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 |
| 1.4836 | RDKit | |
| Molar Refractivity | 42.46600000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 161.047678464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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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.
External Resources
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MW = 161.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7NO2.
