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4,6-Diaminoresorcinol
CAS: 15791-87-4 | C6H8N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15791-87-4
Molecular Formula:
C6H8N2O2
Molecular Weight:
140.142 g/mol
Names and Synonyms:
4,6-Diaminoresorcinol
1,3-Benzenediol, 4,6-diamino-
Resorcinol, 4,6-diamino-
4,6-Diamino-1,3-benzenediol
4,6-Diaminoresorcinol
1,3-Diamino-4,6-dihydroxybenzene
1,3-Dihydroxy-4,6-diaminobenzene
4,6-Diaminoresorcin
2,4-Diaminobenzene-1,5-diol
5-Hydroxy-2,4-diaminophenol
4,6-Diamino-1,3-dihydroxybenzene
Identifiers:
SMILES:
Nc1cc(N)c(O)cc1O
InChI:
InChI=1S/C6H8N2O2/c7-3-1-4(8)6(10)2-5(3)9/h1-2,9-10H,7-8H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 140.14 g/mol | Legacy Database |
| cas-canonical-smile | OC=1C=C(O)C(N)=CC1N None | Legacy Database |
| cas-inchi | InChI=1S/C6H8N2O2/c7-3-1-4(8)6(10)2-5(3)9/h1-2,9-10H,7-8H2 None | Legacy Database |
| cas-inchi-key | InChIKey=DPYROBMRMXHROQ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 4,6-Diaminoresorcinol None | Legacy Database |
| LogP | 0.26220000000000004 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 140.142 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 140.058577496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 4 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 | 92.5 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.59640000000001 | RDKit |
