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Molecule
3,4-Dimethoxyphenol
CAS: 2033-89-8 · C8H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2033-89-8
- Molecular Formula
- C8H10O3
- Molecular Mass
- 154.17 g/mol
Identifiers
CAS Registry Number
2033-89-8
SMILES
COc1ccc(O)cc1OC
InChI Key
SMFFZOQLHYIRDA-UHFFFAOYSA-N
InChI
InChI=1S/C8H10O3/c1-10-7-4-3-6(9)5-8(7)11-2/h3-5,9H,1-2H3
Names and Synonyms
- 3,4-Dimethoxyphenol Synonym
- Phenol, 3,4-dimethoxy- Synonym
- 3,4-Dimethoxyphenol Synonym
- NSC 140927 Synonym
- 3,4-Bis(methyloxy)phenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.17 g/mol | CAS Common Chemistry |
| 154.16499999999996 g/mol | RDKit | |
| 154.165 g/mol | RDKit | |
| Boiling Point | 168-170 °C | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(OC)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H10O3/c1-10-7-4-3-6(9)5-8(7)11-2/h3-5,9H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SMFFZOQLHYIRDA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79-80 °C | CAS Common Chemistry |
| Name | 3,4-Dimethoxyphenol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 38.69 Ų | RDKit |
| LogP | 1.4093999999999998 | RDKit |
| 1.4094 | RDKit | |
| Molar Refractivity | 41.21080000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 154.06299418 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 154.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10O3.
