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5-Amino-2-Chlorobenzoic Acid
CAS: 89-54-3 | C7H6ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
89-54-3
Molecular Formula:
C7H6ClNO2
Molecular Mass:
171.58 g/mol
Names and Synonyms:
5-Amino-2-Chlorobenzoic Acid
Benzoic acid, 5-amino-2-chloro-
5-Amino-2-chlorobenzoic acid
3-Amino-6-chlorobenzoic acid
NSC 25172
2-Chloro-5-aminobenzoic acid
Identifiers:
SMILES:
Nc1ccc(Cl)c(C(=O)O)c1
InChI:
InChI=1S/C7H6ClNO2/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3H,9H2,(H,10,11)
Key Properties
Melting Point
188 °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 |
| 171.58300000000003 g/mol | RDKit | |
| 171.008706112 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(N)=CC=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClNO2/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3H,9H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=GVCFFVPEOLCYNN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 188 °C | CAS Common Chemistry |
| Name | 5-Amino-2-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 |
