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Molecule
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
Identifiers
CAS Registry Number
20776-67-4
SMILES
Cc1cc(Cl)cc(C(=O)O)c1N
InChI Key
KOPXCQUAFDWYOE-UHFFFAOYSA-N
InChI
InChI=1S/C8H8ClNO2/c1-4-2-5(9)3-6(7(4)10)8(11)12/h2-3H,10H2,1H3,(H,11,12)
Names and Synonyms
- 2-Amino-5-Chloro-3-Methylbenzoic Acid Synonym
- Benzoic acid, 2-amino-5-chloro-3-methyl- Synonym
- m-Toluic acid, 2-amino-5-chloro- Synonym
- 2-Amino-5-chloro-3-methylbenzoic acid Synonym
- 3-Methyl-5-chloroanthranilic acid Synonym
- 2-Amino-3-methyl-5-chlorobenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.61 g/mol | CAS Common Chemistry |
| 185.60999999999999 g/mol | RDKit | |
| 185.607 g/mol | chempirical lib | |
| 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 |
| 63.32 Ų | RDKit | |
| LogP | 1.92882 | RDKit |
| 1.9288 | RDKit | |
| Molar Refractivity | 47.560700000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 185.024356176 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 185.61 g/mol. Edit any field — others recompute live.
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