Back to Search
3-[2-(3-Chlorophenyl)Ethyl]-2-Pyridinecarbonitrile
CAS: 31255-57-9 | C14H11ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
31255-57-9
Molecular Formula:
C14H11ClN2
Molecular Mass:
242.71 g/mol
Names and Synonyms:
3-[2-(3-Chlorophenyl)Ethyl]-2-Pyridinecarbonitrile
2-Pyridinecarbonitrile, 3-[2-(3-chlorophenyl)ethyl]-
Picolinonitrile, 3-(m-chlorophenethyl)-
3-[2-(3-Chlorophenyl)ethyl]-2-pyridinecarbonitrile
3-[2-(3-Chlorophenyl)ethyl]-2-cyanopyridine
Identifiers:
SMILES:
N#Cc1ncccc1CCc1cccc(Cl)c1
InChI:
InChI=1S/C14H11ClN2/c15-13-5-1-3-11(9-13)6-7-12-4-2-8-17-14(12)10-16/h1-5,8-9H,6-7H2
Key Properties
Melting Point
72.8 °C @ Solvent: Methanol
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.71 g/mol | CAS Common Chemistry |
| 242.70899999999997 g/mol | RDKit | |
| 242.061076032 g/mol | RDKit | |
| Canonical SMILES | N#CC1=NC=CC=C1CCC=2C=CC=C(Cl)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H11ClN2/c15-13-5-1-3-11(9-13)6-7-12-4-2-8-17-14(12)10-16/h1-5,8-9H,6-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JPCGKKFEDUHGDF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 72.8 °C @ Solvent: Methanol | CAS Common Chemistry |
| Name | 3-[2-(3-Chlorophenyl)ethyl]-2-pyridinecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 36.68 Ų | RDKit |
| LogP | 3.3918800000000022 | RDKit |
| Molar Refractivity | 67.81200000000003 | RDKit |
