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Methyl 3-Aminobenzoate
CAS: 4518-10-9 | C8H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4518-10-9
Molecular Formula:
C8H9NO2
Molecular Mass:
151.17 g/mol
Names and Synonyms:
Methyl 3-Aminobenzoate
Benzoic acid, 3-amino-, methyl ester
Benzoic acid, m-amino-, methyl ester
Methyl m-aminobenzoate
Methyl 3-aminobenzoate
3-(Methoxycarbonyl)aniline
3-Carbomethoxyaniline
3-Aminobenzoic acid methyl ester
m-Aminobenzoic acid methyl ester
Methyl 3-aminophenylcarboxylate
(3-(Methoxycarbonyl)phenyl)amine
Identifiers:
SMILES:
COC(=O)c1cccc(N)c1
InChI:
InChI=1S/C8H9NO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,9H2,1H3
Key Properties
Boiling Point
152-153 °C @ Press: 11 Torr
CAS Common Chemistry
Melting Point
39 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.17 g/mol | CAS Common Chemistry |
| 151.16499999999996 g/mol | RDKit | |
| 151.063328528 g/mol | RDKit | |
| Boiling Point | 152-153 °C @ Press: 11 Torr | CAS Common Chemistry |
| 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 | RDKit |
