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Molecule
3-Methoxycatechol
CAS: 934-00-9 · C7H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 934-00-9
- Molecular Formula
- C7H8O3
- Molecular Mass
- 140.14 g/mol
Identifiers
CAS Registry Number
934-00-9
SMILES
COc1cccc(O)c1O
InChI Key
LPYUENQFPVNPHY-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O3/c1-10-6-4-2-3-5(8)7(6)9/h2-4,8-9H,1H3
Names and Synonyms
- 3-Methoxycatechol Synonym
- 1,2-Benzenediol, 3-methoxy- Synonym
- Pyrocatechol, 3-methoxy- Synonym
- 3-Methoxy-1,2-benzenediol Synonym
- 3-Methoxycatechol Synonym
- 3-Methoxypyrocatechol Synonym
- Pyrogallol 1-monomethyl ether Synonym
- Pyrogallol 1-methyl ether Synonym
- 2,3-Dihydroxyanisole Synonym
- 1,2-Dihydroxy-3-methoxybenzene Synonym
- 2-Hydroxy-3-methoxyphenol Synonym
- 6-Methoxycatechol Synonym
- 3-Methoxy-o-hydroquinone Synonym
- 3-Methoxy-1,2-dihydroxybenzene Synonym
- 1-O-Methylpyrogallol Synonym
- NSC 66525 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.14 g/mol | CAS Common Chemistry |
| 140.13799999999998 g/mol | RDKit | |
| 140.138 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=CC(OC)=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O3/c1-10-6-4-2-3-5(8)7(6)9/h2-4,8-9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LPYUENQFPVNPHY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 42.8 °C | CAS Common Chemistry |
| Name | 3-Methoxycatechol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.69 Ų | RDKit |
| LogP | 1.1063999999999996 | RDKit |
| 1.1064 | RDKit | |
| Molar Refractivity | 36.323600000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 140.047344116 g/mol | RDKit |
| Boiling Point | 129 °C @ 10 Torr | CAS Common Chemistry |
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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140
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| 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 = 140.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8O3.
