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Molecule
N-(4-Chlorophenyl)-2-Cyanoacetamide
CAS: 17722-17-7 · C9H7ClN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17722-17-7
- Molecular Formula
- C9H7ClN2O
- Molecular Mass
- 194.62 g/mol
Identifiers
CAS Registry Number
17722-17-7
SMILES
N#CCC(=O)Nc1ccc(Cl)cc1
InChI Key
FLLVVAHFEBGZKD-UHFFFAOYSA-N
InChI
InChI=1S/C9H7ClN2O/c10-7-1-3-8(4-2-7)12-9(13)5-6-11/h1-4H,5H2,(H,12,13)
Names and Synonyms
- N-(4-Chlorophenyl)-2-Cyanoacetamide Synonym
- Acetamide, N-(4-chlorophenyl)-2-cyano- Synonym
- Acetanilide, 4′-chloro-2-cyano- Synonym
- N-(4-Chlorophenyl)-2-cyanoacetamide Synonym
- 4′-Chloro-2-cyanoacetanilide Synonym
- Cyanoacetic acid p-chloroanilide Synonym
- N-(4-Chlorophenyl)-α-cyanoacetamide Synonym
- p-Chlorocyanoacetanilide Synonym
- N-(4-Chlorophenyl)cyanoacetamide Synonym
- 2-Cyano-N-(4-chlorophenyl)-acetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.62 g/mol | CAS Common Chemistry |
| 194.62099999999998 g/mol | RDKit | |
| 194.621 g/mol | RDKit | |
| 194.618 g/mol | chempirical lib | |
| Canonical SMILES | N#CCC(=O)NC1=CC=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7ClN2O/c10-7-1-3-8(4-2-7)12-9(13)5-6-11/h1-4H,5H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=FLLVVAHFEBGZKD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 204 °C | CAS Common Chemistry |
| Name | N-(4-Chlorophenyl)-2-cyanoacetamide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.89 Ų | RDKit |
| LogP | 2.1921799999999996 | RDKit |
| 2.1922 | RDKit | |
| Molar Refractivity | 50.311700000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 194.024690524 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 = 194.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7ClN2O.
