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Molecule
2-Chloro-5-Nitrobenzonitrile
CAS: 16588-02-6 · C7H3ClN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16588-02-6
- Molecular Formula
- C7H3ClN2O2
- Molecular Mass
- 182.57 g/mol
Identifiers
CAS Registry Number
16588-02-6
SMILES
N#Cc1cc([N+](=O)[O-])ccc1Cl
InChI Key
ZGILLTVEEBNDOB-UHFFFAOYSA-N
InChI
InChI=1S/C7H3ClN2O2/c8-7-2-1-6(10(11)12)3-5(7)4-9/h1-3H
Names and Synonyms
- 2-Chloro-5-Nitrobenzonitrile Systematic Name
- Benzonitrile, 2-chloro-5-nitro- Synonym
- 2-Chloro-5-nitrobenzonitrile Synonym
- 6-Chloro-3-nitrobenzonitrile Synonym
- 2-Chloro-5-nitrobenzenenitrile Synonym
- 1-Chloro-2-cyano-4-nitrobenzene Synonym
- NSC 28973 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.57 g/mol | CAS Common Chemistry |
| 182.566 g/mol | RDKit | |
| 182.563 g/mol | chempirical lib | |
| Canonical SMILES | N#CC1=CC(=CC=C1Cl)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H3ClN2O2/c8-7-2-1-6(10(11)12)3-5(7)4-9/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=ZGILLTVEEBNDOB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108-109 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2-Chloro-5-nitrobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.11988 | RDKit |
| 2.1199 | RDKit | |
| Molar Refractivity | 42.82140000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 181.988305016 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 = 182.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3ClN2O2.
