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Molecule
2-Chloro-3-Pyridineacetonitrile
CAS: 101012-32-2 · C7H5ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 101012-32-2
- Molecular Formula
- C7H5ClN2
- Molecular Mass
- 152.58 g/mol
Identifiers
CAS Registry Number
101012-32-2
SMILES
N#CCc1cccnc1Cl
InChI Key
DMWOJKQPJYWCCB-UHFFFAOYSA-N
InChI
InChI=1S/C7H5ClN2/c8-7-6(3-4-9)2-1-5-10-7/h1-2,5H,3H2
Names and Synonyms
- 2-Chloro-3-Pyridineacetonitrile Synonym
- 3-Pyridineacetonitrile, 2-chloro- Synonym
- 2-Chloro-3-pyridineacetonitrile Synonym
- 2-Chloro-3-cyanomethylpyridine Synonym
- (2-Chloropyridin-3-yl)acetonitrile Synonym
- 2-(2-Chloropyridin-3-yl)acetonitrile 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=CC=CN=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClN2/c8-7-6(3-4-9)2-1-5-10-7/h1-2,5H,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DMWOJKQPJYWCCB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 85-86 °C @ Solvent: Diethyl ether, Ligroine | CAS Common Chemistry |
| Name | 2-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 | 1.80108 | RDKit |
| 1.8011 | RDKit | |
| Molar Refractivity | 38.564000000000014 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
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 = 152.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5ClN2.
