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Molecule
2-Amino-3-Methylbenzoic Acid
CAS: 4389-45-1 · C8H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4389-45-1
- Molecular Formula
- C8H9NO2
- Molecular Mass
- 151.17 g/mol
Identifiers
CAS Registry Number
4389-45-1
SMILES
Cc1cccc(C(=O)O)c1N
InChI Key
WNAJXPYVTFYEST-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)
Names and Synonyms
- 2-Amino-3-Methylbenzoic Acid Synonym
- Benzoic acid, 2-amino-3-methyl- Synonym
- m-Toluic acid, 2-amino- Synonym
- 2-Amino-3-methylbenzoic acid Synonym
- 3-Methylanthranilic acid Synonym
- 3-Methyl-2-aminobenzoic acid Synonym
- 2-Amino-m-toluic acid Synonym
- NSC 16049 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.17 g/mol | CAS Common Chemistry |
| 151.165 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=CC(=C1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,9H2,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=WNAJXPYVTFYEST-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 168-169 °C | CAS Common Chemistry |
| Name | 2-Amino-3-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 | 63.31999999999999 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 1.27542 | RDKit |
| 1.2754 | RDKit | |
| Molar Refractivity | 42.550700000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 151.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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200 ppm
180
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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 = 151.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO2.
