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1-(4-Amino-3,5-Dichlorophenyl)Ethanone
CAS: 37148-48-4 | C8H7Cl2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
37148-48-4
Molecular Formula:
C8H7Cl2NO
Molecular Mass:
204.06 g/mol
Names and Synonyms:
1-(4-Amino-3,5-Dichlorophenyl)Ethanone
Ethanone, 1-(4-amino-3,5-dichlorophenyl)-
1-(4-Amino-3,5-dichlorophenyl)ethanone
4′-Amino-3′,5′-dichloroacetophenone
4-Acetyl-2,6-dichloroaniline
3,5-Dichloro-4-aminoacetophenone
1-(4-Amino-3,5-dichlorophenyl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1cc(Cl)c(N)c(Cl)c1
InChI:
InChI=1S/C8H7Cl2NO/c1-4(12)5-2-6(9)8(11)7(10)3-5/h2-3H,11H2,1H3
Key Properties
Melting Point
162-163.5 °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 | 204.06 g/mol | CAS Common Chemistry |
| 204.05599999999998 g/mol | RDKit | |
| 202.990469204 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC(Cl)=C(N)C(Cl)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7Cl2NO/c1-4(12)5-2-6(9)8(11)7(10)3-5/h2-3H,11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JLPKZJDZXIKSCP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 162-163.5 °C | CAS Common Chemistry |
| Name | 1-(4-Amino-3,5-dichlorophenyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.09 Ų | RDKit |
| LogP | 2.7782 | RDKit |
| Molar Refractivity | 50.87890000000001 | RDKit |
