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Molecule
Benzoic Acid, 4-Amino-3-Hydroxy-, Methyl Ester
CAS: 63435-16-5 · C8H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 63435-16-5
- Molecular Formula
- C8H9NO3
- Molecular Mass
- 167.16 g/mol
Identifiers
CAS Registry Number
63435-16-5
SMILES
COC(=O)c1ccc(N)c(O)c1
InChI Key
OCZXDVNSNDITBS-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO3/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,10H,9H2,1H3
Names and Synonyms
- Benzoic Acid, 4-Amino-3-Hydroxy-, Methyl Ester Systematic Name
- Benzoic acid, 4-amino-3-hydroxy-, methyl ester Synonym
- Methyl 4-amino-3-hydroxybenzoate Synonym
- 2-Hydroxy-4-methoxycarbonylaniline Synonym
- 4-Amino-3-hydroxybenzoic acid methyl ester Synonym
- Methyl 3-hydroxy-4-aminobenzoate Synonym
- Methyl 4-amino-3-hydroxybenzenecarboxylate Synonym
- 5-Methoxycarbonyl-2-aminophenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.16 g/mol | CAS Common Chemistry |
| 167.16400000000002 g/mol | RDKit | |
| 167.164 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C1=CC=C(N)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO3/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,10H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OCZXDVNSNDITBS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119-120 °C | CAS Common Chemistry |
| Name | Benzoic acid, 4-amino-3-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 | 0.7609999999999999 | 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
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1
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200 ppm
180
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| 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.
