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Molecule
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
Identifiers
CAS Registry Number
31255-57-9
SMILES
N#Cc1ncccc1CCc1cccc(Cl)c1
InChI Key
JPCGKKFEDUHGDF-UHFFFAOYSA-N
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
Names and Synonyms
- 3-[2-(3-Chlorophenyl)Ethyl]-2-Pyridinecarbonitrile Synonym
- 2-Pyridinecarbonitrile, 3-[2-(3-chlorophenyl)ethyl]- Synonym
- Picolinonitrile, 3-(m-chlorophenethyl)- Synonym
- 3-[2-(3-Chlorophenyl)ethyl]-2-pyridinecarbonitrile Synonym
- 3-[2-(3-Chlorophenyl)ethyl]-2-cyanopyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.71 g/mol | CAS Common Chemistry |
| 242.70899999999997 g/mol | RDKit | |
| 242.709 g/mol | RDKit | |
| 242.706 g/mol | chempirical lib | |
| 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 |
| 3.3919 | RDKit | |
| Molar Refractivity | 67.81200000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 242.061076032 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| 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.
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MW = 242.71 g/mol. Edit any field — others recompute live.
