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Molecule
4-Amino-5-Chloro-2-Methoxybenzoic Acid
CAS: 7206-70-4 · C8H8ClNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7206-70-4
- Molecular Formula
- C8H8ClNO3
- Molecular Mass
- 201.61 g/mol
Identifiers
CAS Registry Number
7206-70-4
SMILES
COc1cc(N)c(Cl)cc1C(=O)O
InChI Key
RVEATKYEARPWRE-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-Amino-5-Chloro-2-Methoxybenzoic Acid Synonym
- Benzoic acid, 4-amino-5-chloro-2-methoxy- Synonym
- o-Anisic acid, 4-amino-5-chloro- Synonym
- 4-Amino-5-chloro-2-methoxybenzoic acid Synonym
- 4-Amino-5-chloro-o-anisic acid Synonym
- 5-Chloro-4-amino-2-ethoxybenzoic acid Synonym
- 5-Chloro-4-amino-2-methoxybenzoic acid Synonym
- 2-Methoxy-4-amino-5-chlorobenzoic acid Synonym
- 4-Amino-5-chloro-2-(methyloxy)benzoic acid Synonym
- 4-Amino-5-chloro-3-methoxybenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.61 g/mol | CAS Common Chemistry |
| 201.609 g/mol | RDKit | |
| 201.606 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 201.019270796 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| 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 = 201.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8ClNO3.
