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3-Chloro-4-Hydroxy-5-Methoxybenzaldehyde
CAS: 19463-48-0 | C8H7ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19463-48-0
Molecular Formula:
C8H7ClO3
Molecular Mass:
186.59 g/mol
Names and Synonyms:
3-Chloro-4-Hydroxy-5-Methoxybenzaldehyde
Benzaldehyde, 3-chloro-4-hydroxy-5-methoxy-
Vanillin, 5-chloro-
3-Chloro-4-hydroxy-5-methoxybenzaldehyde
5-Chlorovanillin
5-Monochlorovanillin
NSC 45929
Identifiers:
SMILES:
COc1cc(C=O)cc(Cl)c1O
InChI:
InChI=1S/C8H7ClO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3
Key Properties
Melting Point
165 °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 | 186.59 g/mol | CAS Common Chemistry |
| 186.59399999999997 g/mol | RDKit | |
| 186.008371764 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC(Cl)=C(O)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7ClO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ONIVKFDMLVBDRK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165 °C | CAS Common Chemistry |
| Name | 3-Chloro-4-hydroxy-5-methoxybenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.8667000000000002 | RDKit |
| Molar Refractivity | 45.056300000000014 | RDKit |
