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2-Chloro-5-Iodobenzonitrile
CAS: 289039-29-8 | C7H3ClIN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
289039-29-8
Molecular Formula:
C7H3ClIN
Molecular Mass:
263.47 g/mol
Names and Synonyms:
2-Chloro-5-Iodobenzonitrile
Benzonitrile, 2-chloro-5-iodo-
2-Chloro-5-iodobenzonitrile
Identifiers:
SMILES:
N#Cc1cc(I)ccc1Cl
InChI:
InChI=1S/C7H3ClIN/c8-7-2-1-6(9)3-5(7)4-10/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 | 263.47 g/mol | CAS Common Chemistry |
| 263.46500000000003 g/mol | RDKit | |
| 262.899874776 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC(I)=CC=C1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C7H3ClIN/c8-7-2-1-6(9)3-5(7)4-10/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=RXNOBNYCCAEGJD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Chloro-5-iodobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.816280000000001 | RDKit |
| Molar Refractivity | 48.88400000000001 | RDKit |
