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Molecule
Methyl 3-Aminobenzoate
CAS: 4518-10-9 · C8H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4518-10-9
- Molecular Formula
- C8H9NO2
- Molecular Mass
- 151.17 g/mol
Identifiers
CAS Registry Number
4518-10-9
SMILES
COC(=O)c1cccc(N)c1
InChI Key
VZDNXXPBYLGWOS-UHFFFAOYSA-N
InChI
InChI=1S/C8H9NO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,9H2,1H3
Names and Synonyms
- Methyl 3-Aminobenzoate Common Name
- Benzoic acid, 3-amino-, methyl ester Synonym
- Benzoic acid, m-amino-, methyl ester Synonym
- Methyl m-aminobenzoate Synonym
- Methyl 3-aminobenzoate Synonym
- 3-(Methoxycarbonyl)aniline Synonym
- 3-Carbomethoxyaniline Synonym
- 3-Aminobenzoic acid methyl ester Synonym
- m-Aminobenzoic acid methyl ester Synonym
- Methyl 3-aminophenylcarboxylate Synonym
- (3-(Methoxycarbonyl)phenyl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.17 g/mol | CAS Common Chemistry |
| 151.16499999999996 g/mol | RDKit | |
| 151.165 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1C=CC=C(N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9NO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VZDNXXPBYLGWOS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 39 °C | CAS Common Chemistry |
| Name | Methyl 3-aminobenzoate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 1.0554 | RDKit |
| Molar Refractivity | 42.19390000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 151.063328528 g/mol | RDKit |
| Boiling Point | 152-153 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 151.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9NO2.
