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6-Chloropicolinic Acid
CAS: 4684-94-0 | C6H4ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4684-94-0
Molecular Formula:
C6H4ClNO2
Molecular Mass:
157.56 g/mol
Names and Synonyms:
6-Chloropicolinic Acid
2-Pyridinecarboxylic acid, 6-chloro-
Picolinic acid, 6-chloro-
6-Chloro-2-pyridinecarboxylic acid
6-Chloropicolinic acid
NSC 51587
2-Chloropyridine-6-carboxylic acid
6-Chloro-3-picolinic acid
Identifiers:
SMILES:
O=C(O)c1cccc(Cl)n1
InChI:
InChI=1S/C6H4ClNO2/c7-5-3-1-2-4(8-5)6(9)10/h1-3H,(H,9,10)
Key Properties
Melting Point
190 °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 | 157.56 g/mol | CAS Common Chemistry |
| 157.55599999999998 g/mol | RDKit | |
| 156.993056048 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=NC(Cl)=CC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4ClNO2/c7-5-3-1-2-4(8-5)6(9)10/h1-3H,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=ZLKMOIHCHCMSFW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 190 °C | CAS Common Chemistry |
| Name | 6-Chloropicolinic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.19 Ų | RDKit |
| LogP | 1.4332 | RDKit |
| Molar Refractivity | 36.206300000000006 | RDKit |
