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2′-Bromo-4-Chloroacetophenone
CAS: 536-38-9 | C8H6BrClO
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
536-38-9
Molecular Formula:
C8H6BrClO
Molecular Mass:
233.49 g/mol
Names and Synonyms:
2′-Bromo-4-Chloroacetophenone
Ethanone, 2-bromo-1-(4-chlorophenyl)-
4′-Chlorophenacyl bromide
α-Bromo-4′-chloroacetophenone
Bromomethyl p-chlorophenyl ketone
4-Chloro-α-bromoacetophenone
4′-Chloro-2-bromoacetophenone
p-(Bromoacetyl)chlorobenzene
Bromomethyl 4-chlorophenyl ketone
2-Bromo-1-(4′-chlorophenyl)ethanone
α-Bromo-4-chloroacetophenone
2-Bromo-1-(4-chlorophenyl)-1-ethanone
NSC 8452
2′-Bromo-4-chloroacetophenone
1-(Bromoacetyl)-4-chlorobenzene
Acetophenone, 2-bromo-4′-chloro-
2-Bromo-1-(4-chlorophenyl)ethanone
α-Bromo-p-chloroacetophenone
2-Bromo-4′-chloroacetophenone
4-Chloro-ω-bromoacetophenone
p-Chlorophenacyl bromide
ω-Bromo-p-chloroacetophenone
4-Chlorophenacyl bromide
2-Bromo-p-chloroacetophenone
1-(4-Chlorophenyl)-2-bromo-1-ethanone
p-Chloro-ω-bromoacetophenone
Identifiers:
SMILES:
O=C(CBr)c1ccc(Cl)cc1
InChI:
InChI=1S/C8H6BrClO/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2
Key Properties
Melting Point
96.5 °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 | 233.49 g/mol | CAS Common Chemistry |
| 233.49200000000002 g/mol | RDKit | |
| 231.929054592 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(Cl)C=C1)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C8H6BrClO/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FLAYZKKEOIAALB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96.5 °C | CAS Common Chemistry |
| Name | 2′-Bromo-4-chloroacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.917600000000001 | RDKit |
| Molar Refractivity | 49.57650000000002 | RDKit |
