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Molecule
2-Chloro-4-Methoxy-3-Pyridinecarbonitrile
CAS: 98645-43-3 · C7H5ClN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 98645-43-3
- Molecular Formula
- C7H5ClN2O
- Molecular Mass
- 168.58 g/mol
Identifiers
CAS Registry Number
98645-43-3
SMILES
COc1ccnc(Cl)c1C#N
InChI Key
MOKUXMQJIYHZCA-UHFFFAOYSA-N
InChI
InChI=1S/C7H5ClN2O/c1-11-6-2-3-10-7(8)5(6)4-9/h2-3H,1H3
Names and Synonyms
- 2-Chloro-4-Methoxy-3-Pyridinecarbonitrile Systematic Name
- 3-Pyridinecarbonitrile, 2-chloro-4-methoxy- Synonym
- 2-Chloro-4-methoxy-3-pyridinecarbonitrile Synonym
- 2-Chloro-3-cyano-4-methoxypyridine Synonym
- 2-Chloro-4-methoxynicotinonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.58 g/mol | CAS Common Chemistry |
| 168.583 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 |
| 1.6153 | RDKit | |
| Molar Refractivity | 40.51400000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 168.00904046 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 168.58 g/mol. Edit any field — others recompute live.
