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4-Amino-3-Methylbenzoic Acid
CAS: 2486-70-6 | C8H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2486-70-6
Molecular Formula:
C8H9NO2
Molecular Weight:
151.16499999999996 g/mol
Names and Synonyms:
4-Amino-3-Methylbenzoic Acid
Benzoic acid, 4-amino-3-methyl-
m-Toluic acid, 4-amino-
4-Amino-3-methylbenzoic acid
3-Methyl-4-aminobenzoic acid
NSC 227945
BTS 28369
4-Amino-5-methylbenzoic acid
Identifiers:
SMILES:
Cc1cc(C(=O)O)ccc1N
InChI:
InChI=1S/C8H9NO2/c1-5-4-6(8(10)11)2-3-7(5)9/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 | 151.16499999999996 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(N)C(=C1)C | Legacy Database | |
| cas-inchi | InChI=1S/C8H9NO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,9H2,1H3,(H,10,11) | Legacy Database | |
| cas-inchi-key | InChIKey=NHFKECPTBZZFBC-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 169-170 °C | Legacy Database | |
| cas-name | 4-Amino-3-methylbenzoic acid | Legacy Database | |
| Molar | Molar Refractivity | 42.550700000000006 | RDKit |
