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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 Weight:
151.16499999999996 g/mol
Names and Synonyms:
Methyl 3-Aminobenzoate
(3-(Methoxycarbonyl)phenyl)amine
Methyl 3-aminophenylcarboxylate
m-Aminobenzoic acid methyl ester
3-Aminobenzoic acid methyl ester
3-Carbomethoxyaniline
3-(Methoxycarbonyl)aniline
Methyl 3-aminobenzoate
Methyl m-aminobenzoate
Benzoic acid, m-amino-, methyl ester
Benzoic acid, 3-amino-, methyl ester
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
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 151.17 g/mol | Legacy Database |
| cas-boiling-point | 152-153 °C @ Press: 11 Torr | Legacy Database | |
| cas-canonical-smile | O=C(OC)C=1C=CC=C(N)C1 | Legacy Database | |
| cas-inchi | InChI=1S/C8H9NO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,9H2,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=VZDNXXPBYLGWOS-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 39 °C | Legacy Database | |
| cas-name | Methyl 3-aminobenzoate | Legacy Database | |
| LogP | 1.0554 | RDKit | |
| Exact | Exact Molecular Weight | 151.063328528 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 52.32 Ų | RDKit |
| Molar | Molar Refractivity | 42.19390000000001 | RDKit |
| Molecular | Molecular Weight | 151.16499999999996 g/mol | RDKit |
