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Molecule
2-Chloro-6-Methylnicotinic Acid
CAS: 30529-70-5 · C7H6ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 30529-70-5
- Molecular Formula
- C7H6ClNO2
- Molecular Mass
- 171.58 g/mol
Identifiers
CAS Registry Number
30529-70-5
SMILES
Cc1ccc(C(=O)O)c(Cl)n1
InChI Key
ACQXHCHKMFYDPM-UHFFFAOYSA-N
InChI
InChI=1S/C7H6ClNO2/c1-4-2-3-5(7(10)11)6(8)9-4/h2-3H,1H3,(H,10,11)
Names and Synonyms
- 2-Chloro-6-Methylnicotinic Acid Synonym
- 3-Pyridinecarboxylic acid, 2-chloro-6-methyl- Synonym
- Nicotinic acid, 2-chloro-6-methyl- Synonym
- 2-Chloro-6-methyl-3-pyridinecarboxylic acid Synonym
- 2-Chloro-6-methylnicotinic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.58 g/mol | CAS Common Chemistry |
| 171.583 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 |
| 49.66 Ų | chempirical lib | |
| LogP | 1.74162 | RDKit |
| 1.7416 | RDKit | |
| Molar Refractivity | 40.94330000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 171.008706112 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 171.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6ClNO2.
