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Molecule
1-(4-Amino-3,5-Dichlorophenyl)-2-Bromoethanone
CAS: 37148-47-3 · C8H6BrCl2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 37148-47-3
- Molecular Formula
- C8H6BrCl2NO
- Molecular Mass
- 282.95 g/mol
Identifiers
CAS Registry Number
37148-47-3
SMILES
Nc1c(Cl)cc(C(=O)CBr)cc1Cl
InChI Key
ATKJJUFAWYSFID-UHFFFAOYSA-N
InChI
InChI=1S/C8H6BrCl2NO/c9-3-7(13)4-1-5(10)8(12)6(11)2-4/h1-2H,3,12H2
Names and Synonyms
- 1-(4-Amino-3,5-Dichlorophenyl)-2-Bromoethanone Systematic Name
- Ethanone, 1-(4-amino-3,5-dichlorophenyl)-2-bromo- Synonym
- 1-(4-Amino-3,5-dichlorophenyl)-2-bromoethanone Synonym
- 4-Amino-ω-bromo-3,5-dichloroacetophenone Synonym
- 4-Amino-3,5-dichlorophenacyl bromide Synonym
- 4-Amino-α-bromo-3,5-dichloroacetophenone Synonym
- 1-(4-Amino-3,5-dichlorophenyl)-2-bromoethan-1-one Synonym
- 1-(4-Amino-3,5-dichlorophenyl)-2-bromo-1-ethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.95 g/mol | CAS Common Chemistry |
| 282.952 g/mol | RDKit | |
| 282.946 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C1=CC(Cl)=C(N)C(Cl)=C1)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C8H6BrCl2NO/c9-3-7(13)4-1-5(10)8(12)6(11)2-4/h1-2H,3,12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ATKJJUFAWYSFID-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140-142 °C | CAS Common Chemistry |
| Name | 1-(4-Amino-3,5-dichlorophenyl)-2-bromoethanone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.09 Ų | RDKit |
| LogP | 3.153200000000001 | RDKit |
| 3.1532 | RDKit | |
| 2.99 | chempirical lib | |
| Molar Refractivity | 58.998900000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 280.900981272 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.
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MW = 282.95 g/mol. Edit any field — others recompute live.
