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3′,5′-Dibromo-4′-Hydroxyacetophenone
CAS: 2887-72-1 | C8H6Br2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2887-72-1
Molecular Formula:
C8H6Br2O2
Molecular Mass:
293.94 g/mol
Names and Synonyms:
3′,5′-Dibromo-4′-Hydroxyacetophenone
Ethanone, 1-(3,5-dibromo-4-hydroxyphenyl)-
Acetophenone, 3′,5′-dibromo-4′-hydroxy-
1-(3,5-Dibromo-4-hydroxyphenyl)ethanone
3′,5′-Dibromo-4′-hydroxyacetophenone
NSC 41698
1-(3,5-Dibromo-4-hydroxyphenyl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1cc(Br)c(O)c(Br)c1
InChI:
InChI=1S/C8H6Br2O2/c1-4(11)5-2-6(9)8(12)7(10)3-5/h2-3,12H,1H3
Key Properties
Melting Point
181 °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 | 293.94 g/mol | CAS Common Chemistry |
| 293.942 g/mol | RDKit | |
| 291.873453632 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC(Br)=C(O)C(Br)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H6Br2O2/c1-4(11)5-2-6(9)8(12)7(10)3-5/h2-3,12H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZNWPTJSBHHIXLJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181 °C | CAS Common Chemistry |
| Name | 3′,5′-Dibromo-4′-hydroxyacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.1198000000000006 | RDKit |
| Molar Refractivity | 53.51130000000001 | RDKit |
