Back to Search
Molecule
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
Identifiers
CAS Registry Number
90-60-8
SMILES
O=Cc1cc(Cl)cc(Cl)c1O
InChI Key
FABVMBDCVAJXMB-UHFFFAOYSA-N
InChI
InChI=1S/C7H4Cl2O2/c8-5-1-4(3-10)7(11)6(9)2-5/h1-3,11H
Names and Synonyms
- 3,5-Dichlorosalicylaldehyde Synonym
- Benzaldehyde, 3,5-dichloro-2-hydroxy- Synonym
- Salicylaldehyde, 3,5-dichloro- Synonym
- 3,5-Dichloro-2-hydroxybenzaldehyde Synonym
- 3,5-Dichlorosalicylaldehyde Synonym
- 2-Hydroxy-3,5-dichlorobenzaldehyde Synonym
- NSC 96393 Synonym
- 2,4-Dichloro-6-formylphenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.01 g/mol | CAS Common Chemistry |
| 191.013 g/mol | RDKit | |
| 191.007 g/mol | chempirical lib | |
| 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 |
| 2.5115 | RDKit | |
| Molar Refractivity | 43.51430000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 189.958834728 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 = 191.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4Cl2O2.
