Back to Search
Molecule
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
Identifiers
CAS Registry Number
4209-02-3
SMILES
O=C(CCl)c1ccc(Br)cc1
InChI Key
HCQNNQFCUAGJBD-UHFFFAOYSA-N
InChI
InChI=1S/C8H6BrClO/c9-7-3-1-6(2-4-7)8(11)5-10/h1-4H,5H2
Names and Synonyms
- 1-(4-Bromophenyl)-2-Chloroethanone Systematic Name
- Ethanone, 1-(4-bromophenyl)-2-chloro- Synonym
- Acetophenone, 4′-bromo-2-chloro- Synonym
- 1-(4-Bromophenyl)-2-chloroethanone Synonym
- p-Bromophenacyl chloride Synonym
- 4-Bromophenacyl chloride Synonym
- 4′-Bromo-2-chloroacetophenone Synonym
- 4-Bromo-1-(chloroacetyl)benzene Synonym
- p-Bromo-α-chloroacetophenone Synonym
- 4′-Bromo-α-chloroacetophenone Synonym
- NSC 94761 Synonym
- Chloromethyl 4-bromophenyl ketone Synonym
- 1-(4-Bromophenyl)-2-chloroethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 233.49 g/mol | CAS Common Chemistry |
| 233.492 g/mol | RDKit | |
| 233.489 g/mol | chempirical lib | |
| 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 |
| 2.8706 | RDKit | |
| 2.78 | chempirical lib | |
| Molar Refractivity | 49.19250000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 231.929054592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 233.49 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6BrClO.
