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Molecule
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
Identifiers
CAS Registry Number
51867-83-5
SMILES
CC(O)=Nc1ccc(Cl)c(N)c1
InChI Key
MIIPQGGYCFVDAI-UHFFFAOYSA-N
InChI
InChI=1S/C8H9ClN2O/c1-5(12)11-6-2-3-7(9)8(10)4-6/h2-4H,10H2,1H3,(H,11,12)
Names and Synonyms
- N-(3-Amino-4-Chlorophenyl)Acetamide Common Name
- Acetamide, N-(3-amino-4-chlorophenyl)- Synonym
- N-(3-Amino-4-chlorophenyl)acetamide Synonym
- 5-Acetamido-2-chloroaniline Synonym
- 1-Amino-3-acetylamino-6-chloro-benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.63 g/mol | CAS Common Chemistry |
| 184.62599999999998 g/mol | RDKit | |
| 184.626 g/mol | RDKit | |
| 184.623 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 184.040340588 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
External Resources
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MW = 184.63 g/mol. Edit any field — others recompute live.
