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Molecule
1,3-Benzenediol, 4,6-Diamino-, Hydrochloride (1:2)
CAS: 16523-31-2 · C6H10Cl2N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 16523-31-2
- Molecular Formula
- C6H10Cl2N2O2
- Molecular Mass
- 213.06 g/mol
Identifiers
CAS Registry Number
16523-31-2
SMILES
Cl.Cl.Nc1cc(N)c(O)cc1O
InChI Key
KUMOYHHELWKOCB-UHFFFAOYSA-N
InChI
InChI=1S/C6H8N2O2.2ClH/c7-3-1-4(8)6(10)2-5(3)9;;/h1-2,9-10H,7-8H2;2*1H
Names and Synonyms
- 1,3-Benzenediol, 4,6-Diamino-, Hydrochloride (1:2) Systematic Name
- 1,3-Benzenediol, 4,6-diamino-, hydrochloride (1:2) Synonym
- Resorcinol, 4,6-diamino-, dihydrochloride Synonym
- 1,3-Benzenediol, 4,6-diamino-, dihydrochloride Synonym
- 4,6-Diaminoresorcinol dihydrochloride Synonym
- 4,6-Diamino-1,3-benzenediol dihydrochloride Synonym
- 4,6-Diaminoresorcin dihydrochloride Synonym
- 1,3-Diamino-4,6-dihydroxybenzene dihydrochloride Synonym
- 6-Dihydroxy-m-phenylenediamine dihydrochloride Synonym
- 4,6-Diamino-1,3-dihydroxybenzene dihydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.06 g/mol | CAS Common Chemistry |
| 213.064 g/mol | RDKit | |
| 213.058 g/mol | chempirical lib | |
| Canonical SMILES | Cl.OC=1C=C(O)C(N)=CC1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H8N2O2.2ClH/c7-3-1-4(8)6(10)2-5(3)9;;/h1-2,9-10H,7-8H2;2*1H | CAS Common Chemistry |
| InChI Key | InChIKey=KUMOYHHELWKOCB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >260 °C | CAS Common Chemistry |
| Name | 1,3-Benzenediol, 4,6-diamino-, hydrochloride (1:2) | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 92.5 Ų | RDKit |
| LogP | 1.1057999999999995 | RDKit |
| 1.1058 | RDKit | |
| Molar Refractivity | 53.09240000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 212.01193292 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 213.06 g/mol. Edit any field — others recompute live.
