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Molecule
5-Chloro-2-Hydroxy-3-Methylbenzaldehyde
CAS: 23602-63-3 · C8H7ClO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23602-63-3
- Molecular Formula
- C8H7ClO2
- Molecular Mass
- 170.60 g/mol
Identifiers
CAS Registry Number
23602-63-3
SMILES
Cc1cc(Cl)cc(C=O)c1O
InChI Key
NSKZAOKQZDLHGO-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClO2/c1-5-2-7(9)3-6(4-10)8(5)11/h2-4,11H,1H3
Names and Synonyms
- 5-Chloro-2-Hydroxy-3-Methylbenzaldehyde Synonym
- Benzaldehyde, 5-chloro-2-hydroxy-3-methyl- Synonym
- 2,3-Cresotaldehyde, 5-chloro- Synonym
- 5-Chloro-2-hydroxy-3-methylbenzaldehyde Synonym
- 5-Chloro-3-methylsalicylaldehyde Synonym
- 5-Chloro-3-methyl-2-hydroxybenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.60 g/mol | CAS Common Chemistry |
| 170.595 g/mol | RDKit | |
| 170.592 g/mol | chempirical lib | |
| Canonical SMILES | O=CC1=CC(Cl)=CC(=C1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClO2/c1-5-2-7(9)3-6(4-10)8(5)11/h2-4,11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NSKZAOKQZDLHGO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Chloro-2-hydroxy-3-methylbenzaldehyde | 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 | 2.1665200000000007 | RDKit |
| 2.1665 | RDKit | |
| Molar Refractivity | 43.24130000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 170.013457144 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
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MW = 170.60 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7ClO2.
