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3-Amino-4-Methylbenzoic Acid
CAS: 2458-12-0 | C8H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2458-12-0
Molecular Formula:
C8H9NO2
Molecular Mass:
151.17 g/mol
Names and Synonyms:
3-Amino-4-Methylbenzoic Acid
NSC 597
Benzoic acid, 3-amino-4-methyl-
p-Toluic acid, 3-amino-
3-Amino-4-methylbenzoic acid
2-Toluidine-4-carboxylic acid
4-Methyl-3-aminobenzoic acid
NSC 127033
Identifiers:
SMILES:
Cc1ccc(C(=O)O)cc1N
InChI:
InChI=1S/C8H9NO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,9H2,1H3,(H,10,11)
Key Properties
Melting Point
162 °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 | 151.17 g/mol | CAS Common Chemistry |
| 151.165 g/mol | RDKit | |
| 151.063328528 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C(N)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,9H2,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=XKFIFYROMAAUDL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 162 °C | CAS Common Chemistry |
| Name | 3-Amino-4-methylbenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.31999999999999 Ų | RDKit |
| LogP | 1.27542 | RDKit |
| Molar Refractivity | 42.550700000000006 | RDKit |
