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Ethyl 3-Aminobenzoate
CAS: 582-33-2 | C9H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
582-33-2
Molecular Formula:
C9H11NO2
Molecular Mass:
165.19 g/mol
Names and Synonyms:
Ethyl 3-Aminobenzoate
Benzoic acid, 3-amino-, ethyl ester
NSC 39593
Benzoic acid, m-amino-, ethyl ester
Ethyl m-aminobenzoate
Ethyl 3-aminobenzoate
m-Ethoxycarbonylaniline
3-(Ethoxycarbonyl)aniline
3-Carbethoxyaniline
3-Aminobenzoic acid ethyl ester
m-Aminobenzoic acid ethyl ester
(3-(Ethoxycarbonyl)phenyl)amine
3-Ethoxycarbonylbenzeneamine
Identifiers:
SMILES:
CCOC(=O)c1cccc(N)c1
InChI:
InChI=1S/C9H11NO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2,10H2,1H3
Key Properties
Boiling Point
294 °C
CAS Common Chemistry
Melting Point
33-35 °C
CAS Common Chemistry
Density
1.12 g/cm³
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 | 165.19 g/mol | CAS Common Chemistry |
| 165.19199999999998 g/mol | RDKit | |
| 165.078978592 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1248 g/cm3 @ Temp: 22 °C | CAS Common Chemistry | |
| Boiling Point | 294 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC)C=1C=CC=C(N)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZMCBYSBVJIMENC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 33-35 °C | CAS Common Chemistry |
| Name | Ethyl 3-aminobenzoate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 1.4455 | RDKit |
| Molar Refractivity | 46.81090000000002 | RDKit |
