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Molecule
Benzoic Acid, 2-Amino-5-Hydroxy-, Methyl Ester
CAS: 1882-72-0 · C8H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1882-72-0
- Molecular Formula
- C8H9NO3
- Molecular Mass
- 167.16 g/mol
Identifiers
CAS Registry Number
1882-72-0
SMILES
COC(=O)c1cc(O)ccc1N
InChI Key
DWBKSTKVIIRFHL-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO3/c1-12-8(11)6-4-5(10)2-3-7(6)9/h2-4,10H,9H2,1H3
Names and Synonyms
- Benzoic Acid, 2-Amino-5-Hydroxy-, Methyl Ester Systematic Name
- Benzoic acid, 2-amino-5-hydroxy-, methyl ester Synonym
- Anthranilic acid, 5-hydroxy-, methyl ester Synonym
- Methyl 5-hydroxyanthranilate Synonym
- 4-Amino-3-methoxycarbonylphenol Synonym
- Methyl 2-amino-5-hydroxybenzoate Synonym
- 5-Hydroxyanthranilic acid methyl ester Synonym
- 2-Amino-5-hydroxybenzoic acid methyl ester 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(OC)C1=CC(O)=CC=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO3/c1-12-8(11)6-4-5(10)2-3-7(6)9/h2-4,10H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DWBKSTKVIIRFHL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158 °C | CAS Common Chemistry |
| Name | Benzoic acid, 2-amino-5-hydroxy-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.55 Ų | RDKit |
| LogP | 0.7610000000000001 | RDKit |
| 0.761 | RDKit | |
| Molar Refractivity | 43.85870000000001 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
7
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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 = 167.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO3.
