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2-Chloro-3,4-Dimethoxybenzaldehyde
CAS: 5417-17-4 | C9H9ClO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5417-17-4
Molecular Formula:
C9H9ClO3
Molecular Mass:
200.62 g/mol
Names and Synonyms:
2-Chloro-3,4-Dimethoxybenzaldehyde
Benzaldehyde, 2-chloro-3,4-dimethoxy-
Veratraldehyde, 2-chloro-
2-Chloro-3,4-dimethoxybenzaldehyde
2-Chloroveratraldehyde
NSC 7375
Identifiers:
SMILES:
COc1ccc(C=O)c(Cl)c1OC
InChI:
InChI=1S/C9H9ClO3/c1-12-7-4-3-6(5-11)8(10)9(7)13-2/h3-5H,1-2H3
Key Properties
Melting Point
69-70 °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 | 200.62 g/mol | CAS Common Chemistry |
| 200.62099999999995 g/mol | RDKit | |
| 200.024021828 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(OC)C(OC)=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C9H9ClO3/c1-12-7-4-3-6(5-11)8(10)9(7)13-2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SAWHDJTZESXNMM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 69-70 °C | CAS Common Chemistry |
| Name | 2-Chloro-3,4-dimethoxybenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 2.1696999999999997 | RDKit |
| Molar Refractivity | 49.94350000000002 | RDKit |
