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Molecule
4-Acetylbenzonitrile
CAS: 1443-80-7 · C9H7NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1443-80-7
- Molecular Formula
- C9H7NO
- Molecular Mass
- 145.16 g/mol
Identifiers
CAS Registry Number
1443-80-7
SMILES
CC(=O)c1ccc(C#N)cc1
InChI Key
NLPHXWGWBKZSJC-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO/c1-7(11)9-4-2-8(6-10)3-5-9/h2-5H,1H3
Names and Synonyms
- 4-Acetylbenzonitrile Synonym
- Benzonitrile, 4-acetyl- Synonym
- Benzonitrile, p-acetyl- Synonym
- 4-Acetylbenzonitrile Synonym
- p-Cyanoacetophenone Synonym
- 4-Cyanoacetophenone Synonym
- 4′-Cyanoacetophenone Synonym
- 4-Cyanophenyl methyl ketone Synonym
- p-Acetylbenzonitrile Synonym
- Methyl p-cyanophenyl ketone Synonym
- p-Cyanophenyl methyl ketone Synonym
- 1-(4-Cyanophenyl)ethanone Synonym
- 1-Acetyl-4-benzonitrile Synonym
- Methyl 4-cyanophenyl ketone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 145.16 g/mol | CAS Common Chemistry |
| 145.161 g/mol | RDKit | |
| 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 |
| 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 |
| Boiling Point | 117 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
