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Molecule
N-(4-Cyanophenyl)Acetamide
CAS: 35704-19-9 · C9H8N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 35704-19-9
- Molecular Formula
- C9H8N2O
- Molecular Mass
- 160.18 g/mol
Identifiers
CAS Registry Number
35704-19-9
SMILES
CC(O)=Nc1ccc(C#N)cc1
InChI Key
UFKRTEWFEYWIHD-UHFFFAOYSA-N
InChI
InChI=1S/C9H8N2O/c1-7(12)11-9-4-2-8(6-10)3-5-9/h2-5H,1H3,(H,11,12)
Names and Synonyms
- N-(4-Cyanophenyl)Acetamide Common Name
- Acetamide, N-(4-cyanophenyl)- Synonym
- Acetanilide, 4′-cyano- Synonym
- N-(4-Cyanophenyl)acetamide Synonym
- 4′-Cyanoacetanilide Synonym
- p-Acetamidobenzonitrile Synonym
- 4-Cyanoacetanilide Synonym
- p-Cyanoacetanilide Synonym
- 4-Acetamidobenzonitrile Synonym
- N-Acetyl-4-cyanoaniline Synonym
- NSC 88010 Synonym
- 4-Acetylaminobenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.18 g/mol | CAS Common Chemistry |
| 160.176 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C=C1)NC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H8N2O/c1-7(12)11-9-4-2-8(6-10)3-5-9/h2-5H,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=UFKRTEWFEYWIHD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 206-208 °C | CAS Common Chemistry |
| Name | N-(4-Cyanophenyl)acetamide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.38 Ų | RDKit |
| LogP | 2.1661799999999998 | RDKit |
| 2.1662 | RDKit | |
| Molar Refractivity | 46.55480000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 160.063662876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 160.18 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8N2O.
