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2-Chloro-3-Pyridineacetonitrile
CAS: 101012-32-2 | C7H5ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
101012-32-2
Molecular Formula:
C7H5ClN2
Molecular Weight:
152.58399999999997 g/mol
Names and Synonyms:
2-Chloro-3-Pyridineacetonitrile
3-Pyridineacetonitrile, 2-chloro-
2-Chloro-3-pyridineacetonitrile
2-Chloro-3-cyanomethylpyridine
(2-Chloropyridin-3-yl)acetonitrile
2-(2-Chloropyridin-3-yl)acetonitrile
Identifiers:
SMILES:
N#CCc1cccnc1Cl
InChI:
InChI=1S/C7H5ClN2/c8-7-6(3-4-9)2-1-5-10-7/h1-2,5H,3H2
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 152.58399999999997 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.01412584 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 36.68 Ų | RDKit |
| Physical Properties | LogP | 1.80108 | RDKit |
| molecular_mass | 152.58 g/mol | Legacy Database | |
| cas-canonical-smile | N#CCC1=CC=CN=C1Cl | Legacy Database | |
| cas-inchi | InChI=1S/C7H5ClN2/c8-7-6(3-4-9)2-1-5-10-7/h1-2,5H,3H2 | Legacy Database | |
| cas-inchi-key | InChIKey=DMWOJKQPJYWCCB-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 85-86 °C @ Solvent: Diethyl ether, Ligroine | Legacy Database | |
| cas-name | 2-Chloro-3-pyridineacetonitrile | Legacy Database | |
| Molar | Molar Refractivity | 38.564000000000014 | RDKit |
