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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
Names and Synonyms:
1-(4-Amino-3,5-Dichlorophenyl)-2-Bromoethanone
Ethanone, 1-(4-amino-3,5-dichlorophenyl)-2-bromo-
1-(4-Amino-3,5-dichlorophenyl)-2-bromoethanone
4-Amino-ω-bromo-3,5-dichloroacetophenone
4-Amino-3,5-dichlorophenacyl bromide
4-Amino-α-bromo-3,5-dichloroacetophenone
1-(4-Amino-3,5-dichlorophenyl)-2-bromoethan-1-one
1-(4-Amino-3,5-dichlorophenyl)-2-bromo-1-ethanone
Identifiers:
SMILES:
Nc1c(Cl)cc(C(=O)CBr)cc1Cl
InChI:
InChI=1S/C8H6BrCl2NO/c9-3-7(13)4-1-5(10)8(12)6(11)2-4/h1-2H,3,12H2
Key Properties
Melting Point
140-142 °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 | 282.95 g/mol | CAS Common Chemistry |
| 282.952 g/mol | RDKit | |
| 280.900981272 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 58.998900000000006 | RDKit |
