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Molecule
1-(4-Amino-3,5-Dichlorophenyl)Ethanone
CAS: 37148-48-4 · C8H7Cl2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 37148-48-4
- Molecular Formula
- C8H7Cl2NO
- Molecular Mass
- 204.06 g/mol
Identifiers
CAS Registry Number
37148-48-4
SMILES
CC(=O)c1cc(Cl)c(N)c(Cl)c1
InChI Key
JLPKZJDZXIKSCP-UHFFFAOYSA-N
InChI
InChI=1S/C8H7Cl2NO/c1-4(12)5-2-6(9)8(11)7(10)3-5/h2-3H,11H2,1H3
Names and Synonyms
- 1-(4-Amino-3,5-Dichlorophenyl)Ethanone Systematic Name
- Ethanone, 1-(4-amino-3,5-dichlorophenyl)- Synonym
- 1-(4-Amino-3,5-dichlorophenyl)ethanone Synonym
- 4′-Amino-3′,5′-dichloroacetophenone Synonym
- 4-Acetyl-2,6-dichloroaniline Synonym
- 3,5-Dichloro-4-aminoacetophenone Synonym
- 1-(4-Amino-3,5-dichlorophenyl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.06 g/mol | CAS Common Chemistry |
| 204.05599999999998 g/mol | RDKit | |
| 204.056 g/mol | RDKit | |
| 204.05 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 202.990469204 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 204.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7Cl2NO.
