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3-Amino-4-Hydroxybenzoic Acid
CAS: 1571-72-8 | C7H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1571-72-8
Molecular Formula:
C7H7NO3
Molecular Weight:
153.13699999999997 g/mol
Names and Synonyms:
3-Amino-4-Hydroxybenzoic Acid
3-Amino-4-hydroxylbenzoic acid
NSC 700601
4-Hydroxy-3-aminobenzoic acid
3-Amino-4-hydroxybenzoic acid
Benzoic acid, 3-amino-4-hydroxy-
Identifiers:
SMILES:
Nc1cc(C(=O)O)ccc1O
InChI:
InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11)
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 153.13699999999997 g/mol | RDKit |
| Exact | Exact Molecular Weight | 153.042593084 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 83.55000000000001 Ų | RDKit |
| Physical Properties | LogP | 0.6726000000000001 | RDKit |
| molecular_mass | 153.14 g/mol | Legacy Database | |
| cas-canonical-smile | O=C(O)C1=CC=C(O)C(N)=C1 | Legacy Database | |
| cas-inchi | InChI=1S/C7H7NO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,8H2,(H,10,11) | Legacy Database | |
| cas-inchi-key | InChIKey=MRBKRZAPGUCWOS-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 205 °C | Legacy Database | |
| cas-name | 3-Amino-4-hydroxybenzoic acid | Legacy Database | |
| Molar | Molar Refractivity | 39.478500000000004 | RDKit |
