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3-Amino-5-Hydroxybenzoic Acid
CAS: 76045-71-1 | C7H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
76045-71-1
Molecular Formula:
C7H7NO3
Molecular Mass:
153.14 g/mol
Names and Synonyms:
3-Amino-5-Hydroxybenzoic Acid
Benzoic acid, 3-amino-5-hydroxy-
3-Amino-5-hydroxybenzoic acid
3-Hydroxy-5-aminobenzoic acid
5-Amino-3-hydroxybenzoic acid
Identifiers:
SMILES:
Nc1cc(O)cc(C(=O)O)c1
InChI:
InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11)
Key Properties
Melting Point
242 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.14 g/mol | CAS Common Chemistry |
| 153.137 g/mol | RDKit | |
| 153.042593084 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=C(O)C=C(N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,8H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=QPEJHSFTZVMSJH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 242 °C | CAS Common Chemistry |
| Name | 3-Amino-5-hydroxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.55 Ų | RDKit |
| LogP | 0.6726000000000001 | RDKit |
| Molar Refractivity | 39.478500000000004 | RDKit |
