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Molecule
2-Chloro-3,4-Dimethoxybenzaldehyde
CAS: 5417-17-4 · C9H9ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5417-17-4
- Molecular Formula
- C9H9ClO3
- Molecular Mass
- 200.62 g/mol
Identifiers
CAS Registry Number
5417-17-4
SMILES
COc1ccc(C=O)c(Cl)c1OC
InChI Key
SAWHDJTZESXNMM-UHFFFAOYSA-N
InChI
InChI=1S/C9H9ClO3/c1-12-7-4-3-6(5-11)8(10)9(7)13-2/h3-5H,1-2H3
Names and Synonyms
- 2-Chloro-3,4-Dimethoxybenzaldehyde Systematic Name
- Benzaldehyde, 2-chloro-3,4-dimethoxy- Synonym
- Veratraldehyde, 2-chloro- Synonym
- 2-Chloro-3,4-dimethoxybenzaldehyde Synonym
- 2-Chloroveratraldehyde Synonym
- NSC 7375 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.62 g/mol | CAS Common Chemistry |
| 200.62099999999995 g/mol | RDKit | |
| 200.621 g/mol | RDKit | |
| 200.618 g/mol | chempirical lib | |
| 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 |
| 2.1697 | RDKit | |
| Molar Refractivity | 49.94350000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 200.024021828 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 200.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9ClO3.
