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2-Chloro-4-Methoxy-3-Pyridinecarbonitrile
CAS: 98645-43-3 | C7H5ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
98645-43-3
Molecular Formula:
C7H5ClN2O
Molecular Mass:
168.58 g/mol
Names and Synonyms:
2-Chloro-4-Methoxy-3-Pyridinecarbonitrile
3-Pyridinecarbonitrile, 2-chloro-4-methoxy-
2-Chloro-4-methoxy-3-pyridinecarbonitrile
2-Chloro-3-cyano-4-methoxypyridine
2-Chloro-4-methoxynicotinonitrile
Identifiers:
SMILES:
COc1ccnc(Cl)c1C#N
InChI:
InChI=1S/C7H5ClN2O/c1-11-6-2-3-10-7(8)5(6)4-9/h2-3H,1H3
Key Properties
Melting Point
175-176 °C @ Solvent: Methanol
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 | 168.58 g/mol | CAS Common Chemistry |
| 168.583 g/mol | RDKit | |
| 168.00904046 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C(Cl)=NC=CC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClN2O/c1-11-6-2-3-10-7(8)5(6)4-9/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MOKUXMQJIYHZCA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 175-176 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | 2-Chloro-4-methoxy-3-pyridinecarbonitrile | 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 | 45.91 Ų | RDKit |
| LogP | 1.61528 | RDKit |
| Molar Refractivity | 40.51400000000001 | RDKit |
