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4-Amino-2-Methylbenzoic Acid
CAS: 2486-75-1 | C8H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2486-75-1
Molecular Formula:
C8H9NO2
Molecular Mass:
151.17 g/mol
Names and Synonyms:
4-Amino-2-Methylbenzoic Acid
Benzoic acid, 4-amino-2-methyl-
o-Toluic acid, 4-amino-
4-Amino-2-methylbenzoic acid
2-Methyl-4-aminobenzoic acid
2-Methyl-p-aminobenzoic acid
NSC 49299
Identifiers:
SMILES:
Cc1cc(N)ccc1C(=O)O
InChI:
InChI=1S/C8H9NO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,9H2,1H3,(H,10,11)
Key Properties
Melting Point
158-164 °C (decomp)
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(N)C=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,9H2,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=XRSQZFJLEPBPOZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158-164 °C (decomp) | CAS Common Chemistry |
| Name | 4-Amino-2-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 | 63.32000000000001 Ų | RDKit |
| LogP | 1.27542 | RDKit |
| Molar Refractivity | 42.550700000000006 | RDKit |
