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Molecule
1,3-Benzenediol, 2-Amino-, Hydrochloride (1:1)
CAS: 634-60-6 · C6H8ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 634-60-6
- Molecular Formula
- C6H8ClNO2
- Molecular Mass
- 161.59 g/mol
Identifiers
CAS Registry Number
634-60-6
SMILES
Cl.Nc1c(O)cccc1O
InChI Key
QOVNXPCVVNCPQC-UHFFFAOYSA-N
InChI
InChI=1S/C6H7NO2.ClH/c7-6-4(8)2-1-3-5(6)9;/h1-3,8-9H,7H2;1H
Names and Synonyms
- 1,3-Benzenediol, 2-Amino-, Hydrochloride (1:1) Systematic Name
- 1,3-Benzenediol, 2-amino-, hydrochloride (1:1) Synonym
- Resorcinol, 2-amino-, hydrochloride Synonym
- 1,3-Benzenediol, 2-amino-, hydrochloride Synonym
- 2,6-Dihydroxyaniline hydrochloride Synonym
- 2-Aminoresorcinol hydrochloride Synonym
- 2-Aminobenzene-1,3-diol hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.59 g/mol | CAS Common Chemistry |
| 161.588 g/mol | RDKit | |
| 161.585 g/mol | chempirical lib | |
| Canonical SMILES | Cl.OC1=CC=CC(O)=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO2.ClH/c7-6-4(8)2-1-3-5(6)9;/h1-3,8-9H,7H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=QOVNXPCVVNCPQC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Benzenediol, 2-amino-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.48 Ų | RDKit |
| LogP | 1.1017999999999997 | RDKit |
| 1.1018 | RDKit | |
| 1.15 | chempirical lib | |
| Molar Refractivity | 41.432000000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 161.024356176 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.
External Resources
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MW = 161.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8ClNO2.
