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N-(3-Amino-4-Chlorophenyl)Acetamide
CAS: 51867-83-5 | C8H9ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
51867-83-5
Molecular Formula:
C8H9ClN2O
Molecular Mass:
184.63 g/mol
Names and Synonyms:
N-(3-Amino-4-Chlorophenyl)Acetamide
Acetamide, N-(3-amino-4-chlorophenyl)-
N-(3-Amino-4-chlorophenyl)acetamide
5-Acetamido-2-chloroaniline
1-Amino-3-acetylamino-6-chloro-benzene
Identifiers:
SMILES:
CC(O)=Nc1ccc(Cl)c(N)c1
InChI:
InChI=1S/C8H9ClN2O/c1-5(12)11-6-2-3-7(9)8(10)4-6/h2-4H,10H2,1H3,(H,11,12)
Key Properties
Melting Point
170 °C @ Solvent: Ethanol
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 | 184.63 g/mol | CAS Common Chemistry |
| 184.62599999999998 g/mol | RDKit | |
| 184.040340588 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(Cl)C(N)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9ClN2O/c1-5(12)11-6-2-3-7(9)8(10)4-6/h2-4H,10H2,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=MIIPQGGYCFVDAI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | N-(3-Amino-4-chlorophenyl)acetamide | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.5301 | RDKit |
| Molar Refractivity | 51.262200000000014 | RDKit |
