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Molecule
2-Aminoresorcinol
CAS: 3163-15-3 · C6H7NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3163-15-3
- Molecular Formula
- C6H7NO2
- Molecular Mass
- 125.13 g/mol
Identifiers
CAS Registry Number
3163-15-3
SMILES
Nc1c(O)cccc1O
InChI Key
JEPCLNGRAIMPQV-UHFFFAOYSA-N
InChI
InChI=1S/C6H7NO2/c7-6-4(8)2-1-3-5(6)9/h1-3,8-9H,7H2
Names and Synonyms
- 2-Aminoresorcinol Systematic Name
- 1,3-Benzenediol, 2-amino- Synonym
- Resorcinol, 2-amino- Synonym
- 2-Amino-1,3-benzenediol Synonym
- 2-Aminoresorcinol Synonym
- 2,6-Dihydroxyaniline Synonym
- 2-Aminoresorcin Synonym
- 2-Aminobenzene-1,3-diol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 125.13 g/mol | CAS Common Chemistry |
| 125.12699999999997 g/mol | RDKit | |
| 125.127 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=CC(O)=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO2/c7-6-4(8)2-1-3-5(6)9/h1-3,8-9H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JEPCLNGRAIMPQV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >200 °C (decomp) | CAS Common Chemistry |
| Name | 2-Aminoresorcinol | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 0.6799999999999997 | RDKit |
| 0.68 | RDKit | |
| Molar Refractivity | 34.184000000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 125.047678464 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 = 125.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7NO2.
