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Molecule
4-Amino-5-Chloro-2-Ethoxybenzoic Acid
CAS: 108282-38-8 · C9H10ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 108282-38-8
- Molecular Formula
- C9H10ClNO3
- Molecular Mass
- 215.64 g/mol
Identifiers
CAS Registry Number
108282-38-8
SMILES
CCOc1cc(N)c(Cl)cc1C(=O)O
InChI Key
XWGYOMHQGQZRLC-UHFFFAOYSA-N
InChI
InChI=1S/C9H10ClNO3/c1-2-14-8-4-7(11)6(10)3-5(8)9(12)13/h3-4H,2,11H2,1H3,(H,12,13)
Names and Synonyms
- 4-Amino-5-Chloro-2-Ethoxybenzoic Acid Synonym
- Benzoic acid, 4-amino-5-chloro-2-ethoxy- Synonym
- 4-Amino-5-chloro-2-ethoxybenzoic acid Synonym
- 2-Ethoxy-4-amino-5-chlorobenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 215.64 g/mol | CAS Common Chemistry |
| 215.636 g/mol | RDKit | |
| 215.633 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C=C(Cl)C(N)=CC1OCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H10ClNO3/c1-2-14-8-4-7(11)6(10)3-5(8)9(12)13/h3-4H,2,11H2,1H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=XWGYOMHQGQZRLC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 167-168 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | 4-Amino-5-chloro-2-ethoxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.55 Ų | RDKit |
| LogP | 2.0191 | RDKit |
| Molar Refractivity | 53.992700000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 215.03492086 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 215.64 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10ClNO3.
