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3,5-Dichlorosalicylaldehyde
CAS: 90-60-8 | C7H4Cl2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
90-60-8
Molecular Formula:
C7H4Cl2O2
Molecular Mass:
191.01 g/mol
Names and Synonyms:
3,5-Dichlorosalicylaldehyde
Benzaldehyde, 3,5-dichloro-2-hydroxy-
Salicylaldehyde, 3,5-dichloro-
3,5-Dichloro-2-hydroxybenzaldehyde
3,5-Dichlorosalicylaldehyde
2-Hydroxy-3,5-dichlorobenzaldehyde
NSC 96393
2,4-Dichloro-6-formylphenol
Identifiers:
SMILES:
O=Cc1cc(Cl)cc(Cl)c1O
InChI:
InChI=1S/C7H4Cl2O2/c8-5-1-4(3-10)7(11)6(9)2-5/h1-3,11H
Key Properties
Melting Point
95 °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 | 191.01 g/mol | CAS Common Chemistry |
| 191.013 g/mol | RDKit | |
| 189.958834728 g/mol | RDKit | |
| Canonical SMILES | O=CC=1C=C(Cl)C=C(Cl)C1O | CAS Common Chemistry |
| InChI | InChI=1S/C7H4Cl2O2/c8-5-1-4(3-10)7(11)6(9)2-5/h1-3,11H | CAS Common Chemistry |
| InChI Key | InChIKey=FABVMBDCVAJXMB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95 °C | CAS Common Chemistry |
| Name | 3,5-Dichlorosalicylaldehyde | 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 | 2.5115000000000003 | RDKit |
| Molar Refractivity | 43.51430000000001 | RDKit |
