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2-Chloro-6-Methylnicotinic Acid
CAS: 30529-70-5 | C7H6ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
30529-70-5
Molecular Formula:
C7H6ClNO2
Molecular Mass:
171.58 g/mol
Names and Synonyms:
2-Chloro-6-Methylnicotinic Acid
3-Pyridinecarboxylic acid, 2-chloro-6-methyl-
Nicotinic acid, 2-chloro-6-methyl-
2-Chloro-6-methyl-3-pyridinecarboxylic acid
2-Chloro-6-methylnicotinic acid
Identifiers:
SMILES:
Cc1ccc(C(=O)O)c(Cl)n1
InChI:
InChI=1S/C7H6ClNO2/c1-4-2-3-5(7(10)11)6(8)9-4/h2-3H,1H3,(H,10,11)
Key Properties
Melting Point
160-162 °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 | |
| Melting Point | 160-162 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=1C=CC(=NC1Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClNO2/c1-4-2-3-5(7(10)11)6(8)9-4/h2-3H,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=ACQXHCHKMFYDPM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-6-methylnicotinic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 1.74162 | RDKit |
| Molar Refractivity | 40.94330000000001 | RDKit |
