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Molecule
3-Chloro-4-Hydroxy-5-Methoxybenzaldehyde
CAS: 19463-48-0 · C8H7ClO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19463-48-0
- Molecular Formula
- C8H7ClO3
- Molecular Mass
- 186.59 g/mol
Identifiers
CAS Registry Number
19463-48-0
SMILES
COc1cc(C=O)cc(Cl)c1O
InChI Key
ONIVKFDMLVBDRK-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClO3/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-4,11H,1H3
Names and Synonyms
- 3-Chloro-4-Hydroxy-5-Methoxybenzaldehyde Systematic Name
- Benzaldehyde, 3-chloro-4-hydroxy-5-methoxy- Synonym
- Vanillin, 5-chloro- Synonym
- 3-Chloro-4-hydroxy-5-methoxybenzaldehyde Synonym
- 5-Chlorovanillin Synonym
- 5-Monochlorovanillin Synonym
- NSC 45929 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.59 g/mol | CAS Common Chemistry |
| 186.59399999999997 g/mol | RDKit | |
| 186.594 g/mol | RDKit | |
| 186.591 g/mol | chempirical lib | |
| 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 |
| 1.8667 | RDKit | |
| Molar Refractivity | 45.056300000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 186.008371764 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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0 ppm
| 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 = 186.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7ClO3.
