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1-(4-Bromophenyl)-2-Chloroethanone
CAS: 4209-02-3 | C8H6BrClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4209-02-3
Molecular Formula:
C8H6BrClO
Molecular Mass:
233.49 g/mol
Names and Synonyms:
1-(4-Bromophenyl)-2-Chloroethanone
Ethanone, 1-(4-bromophenyl)-2-chloro-
Acetophenone, 4′-bromo-2-chloro-
1-(4-Bromophenyl)-2-chloroethanone
p-Bromophenacyl chloride
4-Bromophenacyl chloride
4′-Bromo-2-chloroacetophenone
4-Bromo-1-(chloroacetyl)benzene
p-Bromo-α-chloroacetophenone
4′-Bromo-α-chloroacetophenone
NSC 94761
Chloromethyl 4-bromophenyl ketone
1-(4-Bromophenyl)-2-chloroethan-1-one
Identifiers:
SMILES:
O=C(CCl)c1ccc(Br)cc1
InChI:
InChI=1S/C8H6BrClO/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4H,5H2
Key Properties
Melting Point
119-120 °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 |
| 233.492 g/mol | RDKit | |
| 231.929054592 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(Br)C=C1)CCl | CAS Common Chemistry |
| InChI | InChI=1S/C8H6BrClO/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HCQNNQFCUAGJBD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119-120 °C | CAS Common Chemistry |
| Name | 1-(4-Bromophenyl)-2-chloroethanone | 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 | 2.8706000000000014 | RDKit |
| Molar Refractivity | 49.19250000000002 | RDKit |
