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2-Phenoxy-3-Pyridinecarbonitrile
CAS: 14178-15-5 | C12H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14178-15-5
Molecular Formula:
C12H8N2O
Molecular Mass:
196.21 g/mol
Names and Synonyms:
2-Phenoxy-3-Pyridinecarbonitrile
3-Pyridinecarbonitrile, 2-phenoxy-
Nicotinonitrile, 2-phenoxy-
2-Phenoxy-3-pyridinecarbonitrile
2-Phenoxynicotinonitrile
2-Phenoxy-3-cyanopyridine
Identifiers:
SMILES:
N#Cc1cccnc1Oc1ccccc1
InChI:
InChI=1S/C12H8N2O/c13-9-10-5-4-8-14-12(10)15-11-6-2-1-3-7-11/h1-8H
Key Properties
Melting Point
109-110 °C
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 | 196.21 g/mol | CAS Common Chemistry |
| 196.209 g/mol | RDKit | |
| 196.063662876 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=CN=C1OC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H8N2O/c13-9-10-5-4-8-14-12(10)15-11-6-2-1-3-7-11/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=KMQFYNLYTMIJPI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 109-110 °C | CAS Common Chemistry |
| Name | 2-Phenoxy-3-pyridinecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 45.91 Ų | RDKit |
| LogP | 2.7455800000000004 | RDKit |
| Molar Refractivity | 55.468000000000025 | RDKit |
