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2-Amino-5-Chloro-3-Methylbenzoic Acid
CAS: 20776-67-4 | C8H8ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20776-67-4
Molecular Formula:
C8H8ClNO2
Molecular Mass:
185.61 g/mol
Names and Synonyms:
2-Amino-5-Chloro-3-Methylbenzoic Acid
Benzoic acid, 2-amino-5-chloro-3-methyl-
m-Toluic acid, 2-amino-5-chloro-
2-Amino-5-chloro-3-methylbenzoic acid
3-Methyl-5-chloroanthranilic acid
2-Amino-3-methyl-5-chlorobenzoic acid
Identifiers:
SMILES:
Cc1cc(Cl)cc(C(=O)O)c1N
InChI:
InChI=1S/C8H8ClNO2/c1-4-2-5(9)3-6(7(4)10)8(11)12/h2-3H,10H2,1H3,(H,11,12)
Key Properties
Melting Point
>197 °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 | 185.61 g/mol | CAS Common Chemistry |
| 185.60999999999999 g/mol | RDKit | |
| 185.024356176 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(Cl)=CC(=C1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8ClNO2/c1-4-2-5(9)3-6(7(4)10)8(11)12/h2-3H,10H2,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=KOPXCQUAFDWYOE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >197 °C (decomp) | CAS Common Chemistry |
| Name | 2-Amino-5-chloro-3-methylbenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 1.92882 | RDKit |
| Molar Refractivity | 47.560700000000004 | RDKit |
