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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
Names and Synonyms:
N-(4-Chlorophenyl)-2-Cyanoacetamide
Acetamide, N-(4-chlorophenyl)-2-cyano-
Acetanilide, 4′-chloro-2-cyano-
N-(4-Chlorophenyl)-2-cyanoacetamide
4′-Chloro-2-cyanoacetanilide
Cyanoacetic acid p-chloroanilide
N-(4-Chlorophenyl)-α-cyanoacetamide
p-Chlorocyanoacetanilide
N-(4-Chlorophenyl)cyanoacetamide
2-Cyano-N-(4-chlorophenyl)-acetamide
Identifiers:
SMILES:
N#CCC(=O)Nc1ccc(Cl)cc1
InChI:
InChI=1S/C9H7ClN2O/c10-7-1-3-8(4-2-7)12-9(13)5-6-11/h1-4H,5H2,(H,12,13)
Key Properties
Melting Point
204 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.62 g/mol | CAS Common Chemistry |
| 194.62099999999998 g/mol | RDKit | |
| 194.024690524 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 50.311700000000016 | RDKit |
