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Molecule
5-Amino-2-Methoxyphenol
CAS: 1687-53-2 · C7H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1687-53-2
- Molecular Formula
- C7H9NO2
- Molecular Mass
- 139.15 g/mol
Identifiers
CAS Registry Number
1687-53-2
SMILES
COc1ccc(N)cc1O
InChI Key
BLQFHJKRTDIZLX-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NO2/c1-10-7-3-2-5(8)4-6(7)9/h2-4,9H,8H2,1H3
Names and Synonyms
- 5-Amino-2-Methoxyphenol Systematic Name
- Phenol, 5-amino-2-methoxy- Synonym
- Guaiacol, 5-amino- Synonym
- 5-Amino-2-methoxyphenol Synonym
- 5-Aminoguaiacol Synonym
- 3-Hydroxy-4-methoxyaniline Synonym
- 2-Methoxy-5-aminophenol Synonym
- 3-Amino-6-methoxyphenol Synonym
- (3-Hydroxy-4-methoxyphenyl)amine Synonym
- 5-Amino-2-(methyloxy)phenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.15 g/mol | CAS Common Chemistry |
| 139.154 g/mol | RDKit | |
| Canonical SMILES | OC1=CC(N)=CC=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO2/c1-10-7-3-2-5(8)4-6(7)9/h2-4,9H,8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BLQFHJKRTDIZLX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 125-127 °C | CAS Common Chemistry |
| Name | 5-Amino-2-methoxyphenol | 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 | 55.480000000000004 Ų | RDKit |
| 55.48 Ų | RDKit | |
| LogP | 0.9829999999999999 | RDKit |
| 0.983 | RDKit | |
| Molar Refractivity | 39.071200000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 139.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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 = 139.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9NO2.
