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Molecule
6-Chloro-3-Pyridineacetonitrile
CAS: 39891-09-3 · C7H5ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 39891-09-3
- Molecular Formula
- C7H5ClN2
- Molecular Mass
- 152.58 g/mol
Identifiers
CAS Registry Number
39891-09-3
SMILES
N#CCc1ccc(Cl)nc1
InChI Key
BLGUCBUETMYJTB-UHFFFAOYSA-N
InChI
InChI=1S/C7H5ClN2/c8-7-2-1-6(3-4-9)5-10-7/h1-2,5H,3H2
Names and Synonyms
- 6-Chloro-3-Pyridineacetonitrile Synonym
- 3-Pyridineacetonitrile, 6-chloro- Synonym
- 6-Chloro-3-pyridineacetonitrile Synonym
- 6-Chloro-3-pyridylacetonitrile Synonym
- (6-Chloro-3-pyridinyl)acetonitrile Synonym
- 2-(6-Chloro-3-pyridinyl)acetonitrile Synonym
- 2-Chloro-5-pyridineacetonitrile Synonym
- 2-Chloro-5-(cyanomethyl)pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.58 g/mol | CAS Common Chemistry |
| 152.58399999999997 g/mol | RDKit | |
| 152.584 g/mol | RDKit | |
| 152.581 g/mol | chempirical lib | |
| Canonical SMILES | N#CCC1=CN=C(Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClN2/c8-7-2-1-6(3-4-9)5-10-7/h1-2,5H,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BLGUCBUETMYJTB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 48-50 °C | CAS Common Chemistry |
| Name | 6-Chloro-3-pyridineacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 36.68 Ų | RDKit |
| LogP | 1.8010799999999998 | RDKit |
| 1.8011 | RDKit | |
| Molar Refractivity | 38.56400000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 152.01412584 g/mol | RDKit |
| Boiling Point | 182 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
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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 = 152.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5ClN2.
