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2-Amino-5-Chloro-N,3-Dimethylbenzamide
CAS: 890707-28-5 | C9H11ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
890707-28-5
Molecular Formula:
C9H11ClN2O
Molecular Mass:
198.65 g/mol
Names and Synonyms:
2-Amino-5-Chloro-N,3-Dimethylbenzamide
Benzamide, 2-amino-5-chloro-N,3-dimethyl-
2-Amino-5-chloro-N,3-dimethylbenzamide
2-Amino-5-chloro-N-methyl-3-methylbenzamide
Identifiers:
SMILES:
CN=C(O)c1cc(Cl)cc(C)c1N
InChI:
InChI=1S/C9H11ClN2O/c1-5-3-6(10)4-7(8(5)11)9(13)12-2/h3-4H,11H2,1-2H3,(H,12,13)
Key Properties
Melting Point
130-132 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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 | 198.65 g/mol | CAS Common Chemistry |
| 198.65299999999996 g/mol | RDKit | |
| 198.055990652 g/mol | RDKit | |
| Canonical SMILES | O=C(NC)C1=CC(Cl)=CC(=C1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11ClN2O/c1-5-3-6(10)4-7(8(5)11)9(13)12-2/h3-4H,11H2,1-2H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=WOBVZGBINMTNKL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130-132 °C | CAS Common Chemistry |
| Name | 2-Amino-5-chloro-N,3-dimethylbenzamide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.61 Ų | RDKit |
| LogP | 2.16502 | RDKit |
| Molar Refractivity | 55.69120000000001 | RDKit |
