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Molecule
Benzoic Acid, 3-Amino-4-Methoxy-, Methyl Ester
CAS: 24812-90-6 · C9H11NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 24812-90-6
- Molecular Formula
- C9H11NO3
- Molecular Mass
- 181.19 g/mol
Identifiers
CAS Registry Number
24812-90-6
SMILES
COC(=O)c1ccc(OC)c(N)c1
InChI Key
QVDWKLDUBSJEOG-UHFFFAOYSA-N
InChI
InChI=1S/C9H11NO3/c1-12-8-4-3-6(5-7(8)10)9(11)13-2/h3-5H,10H2,1-2H3
Names and Synonyms
- Benzoic Acid, 3-Amino-4-Methoxy-, Methyl Ester Synonym
- Benzoic acid, 3-amino-4-methoxy-, methyl ester Synonym
- p-Anisic acid, 3-amino-, methyl ester Synonym
- Methyl 3-amino-4-methoxybenzoate Synonym
- 3-Amino-4-methoxybenzoic acid methyl ester Synonym
- Methyl 4-methoxy-3-aminobenzoate Synonym
- 2-Methoxy-5-methoxycarbonylaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.19 g/mol | CAS Common Chemistry |
| 181.19099999999997 g/mol | RDKit | |
| 181.191 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=C(OC)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO3/c1-12-8-4-3-6(5-7(8)10)9(11)13-2/h3-5H,10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QVDWKLDUBSJEOG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 83-85 °C | CAS Common Chemistry |
| Name | Benzoic acid, 3-amino-4-methoxy-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 61.55 Ų | RDKit |
| LogP | 1.064 | RDKit |
| Molar Refractivity | 48.74590000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 181.073893212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 181.19 g/mol. Edit any field — others recompute live.
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