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3-Bromo-5-Chlorosalicylaldehyde
CAS: 19652-32-5 | C7H4BrClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19652-32-5
Molecular Formula:
C7H4BrClO2
Molecular Mass:
235.46 g/mol
Names and Synonyms:
3-Bromo-5-Chlorosalicylaldehyde
Benzaldehyde, 3-bromo-5-chloro-2-hydroxy-
Salicylaldehyde, 3-bromo-5-chloro-
3-Bromo-5-chloro-2-hydroxybenzaldehyde
3-Bromo-5-chlorosalicylaldehyde
5-Chloro-3-bromo-2-hydroxybenzaldehyde
Identifiers:
SMILES:
O=Cc1cc(Cl)cc(Br)c1O
InChI:
InChI=1S/C7H4BrClO2/c8-6-2-5(9)1-4(3-10)7(6)11/h1-3,11H
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 | 235.46 g/mol | CAS Common Chemistry |
| 235.46399999999997 g/mol | RDKit | |
| 233.908319148 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=C(Cl)C=C(Br)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C7H4BrClO2/c8-6-2-5(9)1-4(3-10)7(6)11/h1-3,11H | CAS Common Chemistry |
| InChI Key | InChIKey=KNOYZLVIXXBBIB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Bromo-5-chlorosalicylaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.6206 | RDKit |
| Molar Refractivity | 46.20430000000001 | RDKit |
