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4-Chloro-3-Nitropyridine
CAS: 13091-23-1 | C5H3ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13091-23-1
Molecular Formula:
C5H3ClN2O2
Molecular Mass:
158.54 g/mol
Names and Synonyms:
4-Chloro-3-Nitropyridine
Pyridine, 4-chloro-3-nitro-
4-Chloro-3-nitropyridine
3-Nitro-4-chloropyridine
Identifiers:
SMILES:
O=[N+]([O-])c1cnccc1Cl
InChI:
InChI=1S/C5H3ClN2O2/c6-4-1-2-7-3-5(4)8(9)10/h1-3H
Key Properties
Boiling Point
95 °C @ Press: 5 Torr
CAS Common Chemistry
Melting Point
45 °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
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 | 158.54 g/mol | CAS Common Chemistry |
| 158.54399999999998 g/mol | RDKit | |
| 157.988305016 g/mol | RDKit | |
| Boiling Point | 95 °C @ Press: 5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=NC=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C5H3ClN2O2/c6-4-1-2-7-3-5(4)8(9)10/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=JOTRPRKONYTVBV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45 °C | CAS Common Chemistry |
| Name | 4-Chloro-3-nitropyridine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.03 Ų | RDKit |
| LogP | 1.6432 | RDKit |
| Molar Refractivity | 35.90140000000001 | RDKit |
