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2-Chloro-5-Iodo-3-Pyridinecarbonitrile
CAS: 766515-34-8 | C6H2ClIN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
766515-34-8
Molecular Formula:
C6H2ClIN2
Molecular Mass:
264.45 g/mol
Names and Synonyms:
2-Chloro-5-Iodo-3-Pyridinecarbonitrile
3-Pyridinecarbonitrile, 2-chloro-5-iodo-
2-Chloro-5-iodo-3-pyridinecarbonitrile
2-Chloro-5-iodonicotinonitrile
2-Chloro-5-iodopyridine-3-carbonitrile
Identifiers:
SMILES:
N#Cc1cc(I)cnc1Cl
InChI:
InChI=1S/C6H2ClIN2/c7-6-4(2-9)1-5(8)3-10-6/h1,3H
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 | 264.45 g/mol | CAS Common Chemistry |
| 264.453 g/mol | RDKit | |
| 263.895123744 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC(I)=CN=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H2ClIN2/c7-6-4(2-9)1-5(8)3-10-6/h1,3H | CAS Common Chemistry |
| InChI Key | InChIKey=FYHRQFFVACXNTB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-5-iodo-3-pyridinecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 36.68 Ų | RDKit |
| LogP | 2.2112799999999995 | RDKit |
| Molar Refractivity | 46.679 | RDKit |
