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Molecule
Ethyl 3-Aminobenzoate
CAS: 582-33-2 · C9H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 582-33-2
- Molecular Formula
- C9H11NO2
- Molecular Mass
- 165.19 g/mol
Identifiers
CAS Registry Number
582-33-2
SMILES
CCOC(=O)c1cccc(N)c1
InChI Key
ZMCBYSBVJIMENC-UHFFFAOYSA-N
InChI
InChI=1S/C9H11NO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2,10H2,1H3
Names and Synonyms
- Ethyl 3-Aminobenzoate Common Name
- Benzoic acid, 3-amino-, ethyl ester Synonym
- NSC 39593 Synonym
- Benzoic acid, m-amino-, ethyl ester Synonym
- Ethyl m-aminobenzoate Synonym
- Ethyl 3-aminobenzoate Synonym
- m-Ethoxycarbonylaniline Synonym
- 3-(Ethoxycarbonyl)aniline Synonym
- 3-Carbethoxyaniline Synonym
- 3-Aminobenzoic acid ethyl ester Synonym
- m-Aminobenzoic acid ethyl ester Synonym
- (3-(Ethoxycarbonyl)phenyl)amine Synonym
- 3-Ethoxycarbonylbenzeneamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.19 g/mol | CAS Common Chemistry |
| 165.19199999999998 g/mol | RDKit | |
| 165.192 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1248 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 165.078978592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
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|---|
200 ppm
180
160
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120
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20
0 ppm
| 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 = 165.19 g/mol; density = 1.120 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11NO2.
