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2-Chloro-5-Nitrobenzonitrile
CAS: 16588-02-6 | C7H3ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16588-02-6
Molecular Formula:
C7H3ClN2O2
Molecular Mass:
182.57 g/mol
Names and Synonyms:
2-Chloro-5-Nitrobenzonitrile
Benzonitrile, 2-chloro-5-nitro-
2-Chloro-5-nitrobenzonitrile
6-Chloro-3-nitrobenzonitrile
2-Chloro-5-nitrobenzenenitrile
1-Chloro-2-cyano-4-nitrobenzene
NSC 28973
Identifiers:
SMILES:
N#Cc1cc([N+](=O)[O-])ccc1Cl
InChI:
InChI=1S/C7H3ClN2O2/c8-7-2-1-6(10(11)12)3-5(7)4-9/h1-3H
Key Properties
Melting Point
108-109 °C @ Solvent: Ethanol
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
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 | 182.57 g/mol | CAS Common Chemistry |
| 182.566 g/mol | RDKit | |
| 181.988305016 g/mol | RDKit | |
| 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 |
| LogP | 2.11988 | RDKit |
| Molar Refractivity | 42.82140000000002 | RDKit |
