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Benzoic Acid, 4-Amino-3-Hydroxy-, Methyl Ester
CAS: 63435-16-5 | C8H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
63435-16-5
Molecular Formula:
C8H9NO3
Molecular Mass:
167.16 g/mol
Names and Synonyms:
Benzoic Acid, 4-Amino-3-Hydroxy-, Methyl Ester
Benzoic acid, 4-amino-3-hydroxy-, methyl ester
Methyl 4-amino-3-hydroxybenzoate
2-Hydroxy-4-methoxycarbonylaniline
4-Amino-3-hydroxybenzoic acid methyl ester
Methyl 3-hydroxy-4-aminobenzoate
Methyl 4-amino-3-hydroxybenzenecarboxylate
5-Methoxycarbonyl-2-aminophenol
Identifiers:
SMILES:
COC(=O)c1ccc(N)c(O)c1
InChI:
InChI=1S/C8H9NO3/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,10H,9H2,1H3
Key Properties
Melting Point
119-120 °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 | 167.16 g/mol | CAS Common Chemistry |
| 167.16400000000002 g/mol | RDKit | |
| 167.058243148 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=C(N)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO3/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,10H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OCZXDVNSNDITBS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119-120 °C | CAS Common Chemistry |
| Name | Benzoic acid, 4-amino-3-hydroxy-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.55 Ų | RDKit |
| LogP | 0.7609999999999999 | RDKit |
| Molar Refractivity | 43.85870000000001 | RDKit |
