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Molecule
4-Amino-2-Methoxybenzoic Acid
CAS: 2486-80-8 · C8H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2486-80-8
- Molecular Formula
- C8H9NO3
- Molecular Mass
- 167.16 g/mol
Identifiers
CAS Registry Number
2486-80-8
SMILES
COc1cc(N)ccc1C(=O)O
InChI Key
OLJXRTRRJSMURJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO3/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4H,9H2,1H3,(H,10,11)
Names and Synonyms
- 4-Amino-2-Methoxybenzoic Acid Synonym
- Benzoic acid, 4-amino-2-methoxy- Synonym
- o-Anisic acid, 4-amino- Synonym
- 4-Amino-2-methoxybenzoic acid Synonym
- 2-Methoxy-4-aminobenzoic acid Synonym
- NSC 208766 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.16 g/mol | CAS Common Chemistry |
| 167.164 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(N)C=C1OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO3/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4H,9H2,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=OLJXRTRRJSMURJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 217-218 °C | CAS Common Chemistry |
| Name | 4-Amino-2-methoxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.55 Ų | RDKit |
| LogP | 0.9756 | RDKit |
| Molar Refractivity | 44.36570000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 167.058243148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
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 = 167.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO3.
