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2-Amino-4-Methylbenzoic Acid
CAS: 2305-36-4 | C8H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2305-36-4
Molecular Formula:
C8H9NO2
Molecular Weight:
151.165 g/mol
Names and Synonyms:
2-Amino-4-Methylbenzoic Acid
NSC 39155
2-Amino-p-toluic acid
4-Methylanthranilic acid
2-Amino-4-methylbenzoic acid
p-Toluic acid, 2-amino-
Benzoic acid, 2-amino-4-methyl-
Identifiers:
SMILES:
Cc1ccc(C(=O)O)c(N)c1
InChI:
InChI=1S/C8H9NO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(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 | 151.165 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.063328528 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 63.31999999999999 Ų | RDKit |
| Physical Properties | LogP | 1.27542 | RDKit |
| molecular_mass | 151.17 g/mol | Legacy Database | |
| cas-canonical-smile | O=C(O)C1=CC=C(C=C1N)C | Legacy Database | |
| cas-inchi | InChI=1S/C8H9NO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,9H2,1H3,(H,10,11) | Legacy Database | |
| cas-inchi-key | InChIKey=RPGKFFKUTVJVPY-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 178-180 °C @ Solvent: Ethanol | Legacy Database | |
| cas-name | 2-Amino-4-methylbenzoic acid | Legacy Database | |
| Molar | Molar Refractivity | 42.550700000000006 | RDKit |
