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Molecule
2,6-Dichloro-3-Nitrobenzonitrile
CAS: 5866-98-8 · C7H2Cl2N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5866-98-8
- Molecular Formula
- C7H2Cl2N2O2
- Molecular Mass
- 217.01 g/mol
Identifiers
CAS Registry Number
5866-98-8
SMILES
N#Cc1c(Cl)ccc([N+](=O)[O-])c1Cl
InChI Key
NSKVWZIEYFSHIM-UHFFFAOYSA-N
InChI
InChI=1S/C7H2Cl2N2O2/c8-5-1-2-6(11(12)13)7(9)4(5)3-10/h1-2H
Names and Synonyms
- 2,6-Dichloro-3-Nitrobenzonitrile Systematic Name
- Benzonitrile, 2,6-dichloro-3-nitro- Synonym
- 2,6-Dichloro-3-nitrobenzonitrile Synonym
- 3-Nitro-2,6-dichlorobenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 217.01 g/mol | CAS Common Chemistry |
| 217.01099999999997 g/mol | RDKit | |
| 217.011 g/mol | RDKit | |
| 217.005 g/mol | chempirical lib | |
| 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 |
| 66.93 Ų | RDKit | |
| LogP | 2.7732800000000006 | RDKit |
| 2.7733 | RDKit | |
| Molar Refractivity | 47.83140000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 215.949332664 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 217.01 g/mol. Edit any field — others recompute live.
