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Molecule
3-Amino-4-Methoxybenzoic Acid
CAS: 2840-26-8 · C8H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2840-26-8
- Molecular Formula
- C8H9NO3
- Molecular Mass
- 167.16 g/mol
Identifiers
CAS Registry Number
2840-26-8
SMILES
COc1ccc(C(=O)O)cc1N
InChI Key
FDGAEAYZQQCBRN-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,9H2,1H3,(H,10,11)
Names and Synonyms
- 3-Amino-4-Methoxybenzoic Acid Systematic Name
- Benzoic acid, 3-amino-4-methoxy- Synonym
- p-Anisic acid, 3-amino- Synonym
- 3-Amino-4-methoxybenzoic acid Synonym
- 4-Methoxy-3-aminobenzoic acid Synonym
- 2-Anisidine-5-benzoic acid 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(OC)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,9H2,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=FDGAEAYZQQCBRN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Amino-4-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 | 0.9755999999999998 | RDKit |
| 0.9756 | RDKit | |
| Molar Refractivity | 44.365700000000004 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
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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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 = 167.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO3.
