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2-Bromo-1-(2,5-Dichlorophenyl)Ethanone
CAS: 4571-25-9 | C8H5BrCl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4571-25-9
Molecular Formula:
C8H5BrCl2O
Molecular Mass:
267.94 g/mol
Names and Synonyms:
2-Bromo-1-(2,5-Dichlorophenyl)Ethanone
Ethanone, 2-bromo-1-(2,5-dichlorophenyl)-
Acetophenone, 2-bromo-2′,5′-dichloro-
2-Bromo-1-(2,5-dichlorophenyl)ethanone
2-Bromo-2′,5′-dichloroacetophenone
2,5-Dichlorophenacyl bromide
α-Bromo-2′,5′-dichloroacetophenone
2-Bromo-1-(2,5-dichlorophenyl)ethan-1-one
Identifiers:
SMILES:
O=C(CBr)c1cc(Cl)ccc1Cl
InChI:
InChI=1S/C8H5BrCl2O/c9-4-8(12)6-3-5(10)1-2-7(6)11/h1-3H,4H2
Key Properties
Melting Point
34.5-35 °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 | 267.94 g/mol | CAS Common Chemistry |
| 267.937 g/mol | RDKit | |
| 265.89008224 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC(Cl)=CC=C1Cl)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C8H5BrCl2O/c9-4-8(12)6-3-5(10)1-2-7(6)11/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JGILXRDUULAMPY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 34.5-35 °C | CAS Common Chemistry |
| Name | 2-Bromo-1-(2,5-dichlorophenyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.5710000000000015 | RDKit |
| Molar Refractivity | 54.586500000000015 | RDKit |
