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Molecule
3-Acetylbenzonitrile
CAS: 6136-68-1 · C9H7NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6136-68-1
- Molecular Formula
- C9H7NO
- Molecular Mass
- 145.16 g/mol
Identifiers
CAS Registry Number
6136-68-1
SMILES
CC(=O)c1cccc(C#N)c1
InChI Key
SBCFGFDAZCTSRH-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO/c1-7(11)9-4-2-3-8(5-9)6-10/h2-5H,1H3
Names and Synonyms
- 3-Acetylbenzonitrile Systematic Name
- Benzonitrile, 3-acetyl- Synonym
- Benzonitrile, m-acetyl- Synonym
- 3-Acetylbenzonitrile Synonym
- 3′-Cyanoacetophenone Synonym
- m-Cyanoacetophenone Synonym
- m-Acetylbenzonitrile Synonym
- NSC 210360 Synonym
- 1-(3-Cyanophenyl)ethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 145.16 g/mol | CAS Common Chemistry |
| 145.16099999999997 g/mol | RDKit | |
| 145.161 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=CC(=C1)C(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO/c1-7(11)9-4-2-3-8(5-9)6-10/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SBCFGFDAZCTSRH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98-100 °C | CAS Common Chemistry |
| Name | 3-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 |
| 1.7609 | RDKit | |
| Molar Refractivity | 41.16150000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 145.052763844 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
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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 = 145.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7NO.
