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2-Amino-4-Chlorobenzoic Acid
CAS: 89-77-0 | C7H6ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
89-77-0
Molecular Formula:
C7H6ClNO2
Molecular Mass:
171.58 g/mol
Names and Synonyms:
2-Amino-4-Chlorobenzoic Acid
Benzoic acid, 2-amino-4-chloro-
Anthranilic acid, 4-chloro-
2-Amino-4-chlorobenzoic acid
4-Chloroanthranilic acid
4-Chloro-2-aminobenzoic acid
NSC 17188
Identifiers:
SMILES:
Nc1cc(Cl)ccc1C(=O)O
InChI:
InChI=1S/C7H6ClNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11)
Key Properties
Melting Point
232 °C
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 | 171.58 g/mol | CAS Common Chemistry |
| 171.583 g/mol | RDKit | |
| 171.008706112 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(Cl)C=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClNO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,9H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=JYYLQSCZISREGY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 232 °C | CAS Common Chemistry |
| Name | 2-Amino-4-chlorobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| LogP | 1.6204 | RDKit |
| Molar Refractivity | 42.8237 | RDKit |
