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2,3-Dimethoxyphenol
CAS: 5150-42-5 | C8H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5150-42-5
Molecular Formula:
C8H10O3
Molecular Weight:
154.16499999999996 g/mol
Names and Synonyms:
2,3-Dimethoxyphenol
NSC 80659
1-Hydroxy-2,3-dimethoxybenzene
2,3-Dimethoxyphenol
Phenol, 2,3-dimethoxy-
Identifiers:
SMILES:
COc1cccc(O)c1OC
InChI:
InChI=1S/C8H10O3/c1-10-7-5-3-4-6(9)8(7)11-2/h3-5,9H,1-2H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 154.17 g/mol | Legacy Database |
| cas-boiling-point | 124-157 °C @ Press: 17 Torr | Legacy Database | |
| cas-canonical-smile | OC1=CC=CC(OC)=C1OC | Legacy Database | |
| cas-inchi | InChI=1S/C8H10O3/c1-10-7-5-3-4-6(9)8(7)11-2/h3-5,9H,1-2H3 | Legacy Database | |
| cas-inchi-key | InChIKey=QSZCGGBDNYTQHH-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 2,3-Dimethoxyphenol | Legacy Database | |
| LogP | 1.4093999999999998 | RDKit | |
| Molecular | Molecular Weight | 154.16499999999996 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.06299418 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 | 38.69 Ų | RDKit |
| Molar | Molar Refractivity | 41.21080000000002 | RDKit |
