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2,6-Dichloro-3-Nitrobenzonitrile
CAS: 5866-98-8 | C7H2Cl2N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5866-98-8
Molecular Formula:
C7H2Cl2N2O2
Molecular Mass:
217.01 g/mol
Names and Synonyms:
2,6-Dichloro-3-Nitrobenzonitrile
Benzonitrile, 2,6-dichloro-3-nitro-
2,6-Dichloro-3-nitrobenzonitrile
3-Nitro-2,6-dichlorobenzonitrile
Identifiers:
SMILES:
N#Cc1c(Cl)ccc([N+](=O)[O-])c1Cl
InChI:
InChI=1S/C7H2Cl2N2O2/c8-5-1-2-6(11(12)13)7(9)4(5)3-10/h1-2H
Key Properties
Melting Point
106-107 °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
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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 | 217.01 g/mol | CAS Common Chemistry |
| 217.01099999999997 g/mol | RDKit | |
| 215.949332664 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C(Cl)=CC=C(C1Cl)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H2Cl2N2O2/c8-5-1-2-6(11(12)13)7(9)4(5)3-10/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=NSKVWZIEYFSHIM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 106-107 °C | CAS Common Chemistry |
| Name | 2,6-Dichloro-3-nitrobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.92999999999999 Ų | RDKit |
| LogP | 2.7732800000000006 | RDKit |
| Molar Refractivity | 47.83140000000001 | RDKit |
