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Molecule
2-Chloro-4-Cyanopyridine
CAS: 33252-30-1 · C6H3ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33252-30-1
- Molecular Formula
- C6H3ClN2
- Molecular Mass
- 138.56 g/mol
Identifiers
CAS Registry Number
33252-30-1
SMILES
N#Cc1ccnc(Cl)c1
InChI Key
QRXBTPFMCTXCRD-UHFFFAOYSA-N
InChI
InChI=1S/C6H3ClN2/c7-6-3-5(4-8)1-2-9-6/h1-3H
Names and Synonyms
- 2-Chloro-4-Cyanopyridine Systematic Name
- 4-Pyridinecarbonitrile, 2-chloro- Synonym
- Isonicotinonitrile, 2-chloro- Synonym
- 2-Chloro-4-pyridinecarbonitrile Synonym
- 2-Chloroisonicotinonitrile Synonym
- 2-Chloro-4-cyanopyridine Synonym
- 4-Cyano-2-chloropyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.56 g/mol | CAS Common Chemistry |
| 138.55700000000002 g/mol | RDKit | |
| 138.557 g/mol | RDKit | |
| 138.554 g/mol | chempirical lib | |
| Canonical SMILES | N#CC=1C=CN=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3ClN2/c7-6-3-5(4-8)1-2-9-6/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=QRXBTPFMCTXCRD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 49 °C | CAS Common Chemistry |
| Name | 2-Chloro-4-cyanopyridine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 36.68 Ų | RDKit |
| LogP | 1.6066799999999999 | RDKit |
| 1.6067 | RDKit | |
| Molar Refractivity | 33.962 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 137.998475776 g/mol | RDKit |
| Boiling Point | 104-106 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 138.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3ClN2.
