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(6-Chloro-3-pyridinyl)acetonitrile
CAS: 39891-09-3 | C7H5ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39891-09-3
Molecular Formula:
C7H5ClN2
Molecular Weight:
152.58399999999997 g/mol
Names and Synonyms:
(6-Chloro-3-pyridinyl)acetonitrile
6-Chloro-3-Pyridineacetonitrile
3-Pyridineacetonitrile, 6-chloro-
6-Chloro-3-pyridineacetonitrile
6-Chloro-3-pyridylacetonitrile
2-(6-Chloro-3-pyridinyl)acetonitrile
2-Chloro-5-pyridineacetonitrile
2-Chloro-5-(cyanomethyl)pyridine
Identifiers:
SMILES:
N#CCc1ccc(Cl)nc1
InChI:
InChI=1S/C7H5ClN2/c8-7-2-1-6(3-4-9)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 | 1.8010799999999998 | RDKit |
| molecular_mass | 152.58 g/mol | Legacy Database | |
| cas-boiling-point | 182 °C @ Press: 1 Torr | Legacy Database | |
| cas-canonical-smile | N#CCC1=CN=C(Cl)C=C1 | Legacy Database | |
| cas-inchi | InChI=1S/C7H5ClN2/c8-7-2-1-6(3-4-9)5-10-7/h1-2,5H,3H2 | Legacy Database | |
| cas-inchi-key | InChIKey=BLGUCBUETMYJTB-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 48-50 °C | Legacy Database | |
| cas-name | 6-Chloro-3-pyridineacetonitrile | Legacy Database | |
| Molar | Molar Refractivity | 38.56400000000001 | RDKit |
