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Molecule
3-Chloro-6-Hydroxy-2,4-Dimethylbenzaldehyde
CAS: 81322-67-0 · C9H9ClO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 81322-67-0
- Molecular Formula
- C9H9ClO2
- Molecular Mass
- 184.62 g/mol
Identifiers
CAS Registry Number
81322-67-0
SMILES
Cc1cc(O)c(C=O)c(C)c1Cl
InChI Key
NXNLQPJNVDGFOE-UHFFFAOYSA-N
InChI
InChI=1S/C9H9ClO2/c1-5-3-8(12)7(4-11)6(2)9(5)10/h3-4,12H,1-2H3
Names and Synonyms
- 3-Chloro-6-Hydroxy-2,4-Dimethylbenzaldehyde Synonym
- Benzaldehyde, 3-chloro-6-hydroxy-2,4-dimethyl- Synonym
- Salicylaldehyde, 5-chloro-4,6-dimethyl- Synonym
- 3-Chloro-6-hydroxy-2,4-dimethylbenzaldehyde Synonym
- 5-Chloro-2-hydroxy-4,6-dimethylbenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 184.62 g/mol | CAS Common Chemistry |
| 184.62199999999999 g/mol | RDKit | |
| 184.622 g/mol | RDKit | |
| 184.619 g/mol | chempirical lib | |
| Canonical SMILES | O=CC1=C(O)C=C(C(Cl)=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9ClO2/c1-5-3-8(12)7(4-11)6(2)9(5)10/h3-4,12H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NXNLQPJNVDGFOE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89-90 °C | CAS Common Chemistry |
| Name | 3-Chloro-6-hydroxy-2,4-dimethylbenzaldehyde | 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 | 2.474940000000001 | RDKit |
| 2.4749 | RDKit | |
| Molar Refractivity | 47.97830000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 184.029107208 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 184.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9ClO2.
