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2-Hydroxy-5-Methoxybenzaldehyde
CAS: 672-13-9 | C8H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
672-13-9
Molecular Formula:
C8H8O3
Molecular Weight:
152.14899999999997 g/mol
Names and Synonyms:
2-Hydroxy-5-Methoxybenzaldehyde
Benzaldehyde, 2-hydroxy-5-methoxy-
m-Anisaldehyde, 6-hydroxy-
2-Hydroxy-5-methoxybenzaldehyde
5-Methoxysalicylaldehyde
2-Formyl-4-methoxyphenol
5-Methoxy-2-hydroxybenzaldehyde
4-Hydroxy-3-formylanisole
NSC 30116
3-Methoxy-6-hydroxybenzaldehyde
Identifiers:
SMILES:
COc1ccc(O)c(C=O)c1
InChI:
InChI=1S/C8H8O3/c1-11-7-2-3-8(10)6(4-7)5-9/h2-5,10H,1H3
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 |
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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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 152.15 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/2-Hydroxy-5-methoxybenzaldehyde | Legacy Database | |
| cas-boiling-point | 247.5 °C | Legacy Database | |
| cas-canonical-smile | O=CC1=CC(OC)=CC=C1O | Legacy Database | |
| cas-inchi | InChI=1S/C8H8O3/c1-11-7-2-3-8(10)6(4-7)5-9/h2-5,10H,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=FZHSPPYCNDYIKD-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 4 °C | Legacy Database | |
| cas-name | 2-Hydroxy-5-methoxybenzaldehyde | Legacy Database | |
| wikipedia-name | 2-Hydroxy-5-methoxybenzaldehyde | Legacy Database | |
| LogP | 1.2133 | RDKit | |
| Molecular | Molecular Weight | 152.14899999999997 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.047344116 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 46.53 Ų | RDKit |
| Molar | Molar Refractivity | 40.046300000000016 | RDKit |
