Back to Search
3-Pyridinecarboxylic Acid, 2-Chloro-, Methyl Ester
CAS: 40134-18-7 | C7H6ClNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40134-18-7
Molecular Formula:
C7H6ClNO2
Molecular Mass:
171.58 g/mol
Names and Synonyms:
3-Pyridinecarboxylic Acid, 2-Chloro-, Methyl Ester
3-Pyridinecarboxylic acid, 2-chloro-, methyl ester
Nicotinic acid, 2-chloro-, methyl ester
Methyl 2-chloronicotinate
2-Chloronicotinic acid methyl ester
Methyl 2-chloropyridine-3-carboxylate
2-Chloro-3-methoxycarbonylpyridine
2-Chloropyridine-3-carboxylic acid methyl ester
Identifiers:
SMILES:
COC(=O)c1cccnc1Cl
InChI:
InChI=1S/C7H6ClNO2/c1-11-7(10)5-3-2-4-9-6(5)8/h2-4H,1H3
Key Properties
Boiling Point
87-88 °C @ Press: 3 Torr
CAS Common Chemistry
Density
1.33 g/cm³
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 | |
| Density | 1.33 g/cm³ | CAS Common Chemistry |
| 1.325 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 87-88 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C1=CC=CN=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClNO2/c1-11-7(10)5-3-2-4-9-6(5)8/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MYGAJZBZLONIBZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Pyridinecarboxylic acid, 2-chloro-, methyl ester | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 39.19 Ų | RDKit |
| LogP | 1.5215999999999998 | RDKit |
| Molar Refractivity | 40.586500000000015 | RDKit |
