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2-Aminoresorcinol
CAS: 3163-15-3 | C6H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3163-15-3
Molecular Formula:
C6H7NO2
Molecular Weight:
125.12699999999997 g/mol
Names and Synonyms:
2-Aminoresorcinol
2-Aminobenzene-1,3-diol
2-Aminoresorcin
2,6-Dihydroxyaniline
2-Aminoresorcinol
2-Amino-1,3-benzenediol
Resorcinol, 2-amino-
1,3-Benzenediol, 2-amino-
Identifiers:
SMILES:
Nc1c(O)cccc1O
InChI:
InChI=1S/C6H7NO2/c7-6-4(8)2-1-3-5(6)9/h1-3,8-9H,7H2
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 | 125.12699999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 125.047678464 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 66.48 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.6799999999999997 | RDKit |
| molecular_mass | 125.13 g/mol | Legacy Database |
| cas-canonical-smile | OC1=CC=CC(O)=C1N None | Legacy Database |
| cas-inchi | InChI=1S/C6H7NO2/c7-6-4(8)2-1-3-5(6)9/h1-3,8-9H,7H2 None | Legacy Database |
| cas-inchi-key | InChIKey=JEPCLNGRAIMPQV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | >200 °C (decomp) None | Legacy Database |
| cas-name | 2-Aminoresorcinol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.184000000000005 | RDKit |
