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2-Cyano-N-(2,4-Dichloro-5-Methoxyphenyl)Acetamide
CAS: 846023-24-3 | C10H8Cl2N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
846023-24-3
Molecular Formula:
C10H8Cl2N2O2
Molecular Mass:
259.09 g/mol
Names and Synonyms:
2-Cyano-N-(2,4-Dichloro-5-Methoxyphenyl)Acetamide
Acetamide, 2-cyano-N-(2,4-dichloro-5-methoxyphenyl)-
2-Cyano-N-(2,4-dichloro-5-methoxyphenyl)acetamide
N-(2,4-Dichloro-5-methoxyphenyl)-2-cyanoacetamide
Identifiers:
SMILES:
COc1cc(N=C(O)CC#N)c(Cl)cc1Cl
InChI:
InChI=1S/C10H8Cl2N2O2/c1-16-9-5-8(6(11)4-7(9)12)14-10(15)2-3-13/h4-5H,2H2,1H3,(H,14,15)
Key Properties
Melting Point
180-181 °C @ Solvent: Ethyl acetate
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.09 g/mol | CAS Common Chemistry |
| 259.092 g/mol | RDKit | |
| 257.996282856 g/mol | RDKit | |
| Canonical SMILES | N#CCC(=O)NC1=CC(OC)=C(Cl)C=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C10H8Cl2N2O2/c1-16-9-5-8(6(11)4-7(9)12)14-10(15)2-3-13/h4-5H,2H2,1H3,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=RPWHAQJEZWBZGX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180-181 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | 2-Cyano-N-(2,4-dichloro-5-methoxyphenyl)acetamide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 65.61 Ų | RDKit |
| LogP | 3.503680000000001 | RDKit |
| Molar Refractivity | 62.96780000000002 | RDKit |
