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4-Amino-2-Methoxyphenol
CAS: 52200-90-5 | C7H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
52200-90-5
Molecular Formula:
C7H9NO2
Molecular Weight:
139.154 g/mol
Names and Synonyms:
4-Amino-2-Methoxyphenol
3-Methoxy-4-hydroxyaniline
NSC 405988
4-Hydroxy-3-methoxyaniline
2-Methoxy-4-aminophenol
4-Aminoguaiacol
4-Amino-2-methoxyphenol
Guaiacol, 4-amino-
Phenol, 4-amino-2-methoxy-
Identifiers:
SMILES:
COc1cc(N)ccc1O
InChI:
InChI=1S/C7H9NO2/c1-10-7-4-5(8)2-3-6(7)9/h2-4,9H,8H2,1H3
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 |
|---|
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 139.154 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 139.063328528 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 55.480000000000004 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.9829999999999999 | RDKit |
| molecular_mass | 139.15 g/mol | Legacy Database |
| cas-canonical-smile | OC1=CC=C(N)C=C1OC None | Legacy Database |
| cas-inchi | InChI=1S/C7H9NO2/c1-10-7-4-5(8)2-3-6(7)9/h2-4,9H,8H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=MCNBYOWWTITHIG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 177-178 °C None | Legacy Database |
| cas-name | 4-Amino-2-methoxyphenol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.071200000000005 | RDKit |
