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3-Methoxycatechol
CAS: 934-00-9 | C7H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
934-00-9
Molecular Formula:
C7H8O3
Molecular Mass:
140.14 g/mol
Names and Synonyms:
3-Methoxycatechol
1,2-Benzenediol, 3-methoxy-
Pyrocatechol, 3-methoxy-
3-Methoxy-1,2-benzenediol
3-Methoxycatechol
3-Methoxypyrocatechol
Pyrogallol 1-monomethyl ether
Pyrogallol 1-methyl ether
2,3-Dihydroxyanisole
1,2-Dihydroxy-3-methoxybenzene
2-Hydroxy-3-methoxyphenol
6-Methoxycatechol
3-Methoxy-o-hydroquinone
3-Methoxy-1,2-dihydroxybenzene
1-O-Methylpyrogallol
NSC 66525
Identifiers:
SMILES:
COc1cccc(O)c1O
InChI:
InChI=1S/C7H8O3/c1-10-6-4-2-3-5(8)7(6)9/h2-4,8-9H,1H3
Key Properties
Boiling Point
129 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
42.8 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.14 g/mol | CAS Common Chemistry |
| 140.13799999999998 g/mol | RDKit | |
| 140.047344116 g/mol | RDKit | |
| Boiling Point | 129 °C @ Press: 10 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 36.323600000000006 | RDKit |
