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4-Amino-5-Chloro-2-Methoxybenzoic Acid
CAS: 7206-70-4 | C8H8ClNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7206-70-4
Molecular Formula:
C8H8ClNO3
Molecular Mass:
201.61 g/mol
Names and Synonyms:
4-Amino-5-Chloro-2-Methoxybenzoic Acid
Benzoic acid, 4-amino-5-chloro-2-methoxy-
o-Anisic acid, 4-amino-5-chloro-
4-Amino-5-chloro-2-methoxybenzoic acid
4-Amino-5-chloro-o-anisic acid
5-Chloro-4-amino-2-ethoxybenzoic acid
5-Chloro-4-amino-2-methoxybenzoic acid
2-Methoxy-4-amino-5-chlorobenzoic acid
4-Amino-5-chloro-2-(methyloxy)benzoic acid
4-Amino-5-chloro-3-methoxybenzoic acid
Identifiers:
SMILES:
COc1cc(N)c(Cl)cc1C(=O)O
InChI:
InChI=1S/C8H8ClNO3/c1-13-7-3-6(10)5(9)2-4(7)8(11)12/h2-3H,10H2,1H3,(H,11,12)
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 | 201.61 g/mol | CAS Common Chemistry |
| 201.609 g/mol | RDKit | |
| 201.019270796 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=C(Cl)C(N)=CC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H8ClNO3/c1-13-7-3-6(10)5(9)2-4(7)8(11)12/h2-3H,10H2,1H3,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=RVEATKYEARPWRE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Amino-5-chloro-2-methoxybenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 72.55 Ų | RDKit |
| LogP | 1.629 | RDKit |
| Molar Refractivity | 49.3757 | RDKit |
