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4-Methyl-3-Nitropyridine
CAS: 5832-44-0 | C6H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5832-44-0
Molecular Formula:
C6H6N2O2
Molecular Mass:
138.13 g/mol
Names and Synonyms:
4-Methyl-3-Nitropyridine
Pyridine, 4-methyl-3-nitro-
4-Picoline, 3-nitro-
4-Methyl-3-nitropyridine
3-Nitro-4-picoline
Identifiers:
SMILES:
Cc1ccncc1[N+](=O)[O-]
InChI:
InChI=1S/C6H6N2O2/c1-5-2-3-7-4-6(5)8(9)10/h2-4H,1H3
Key Properties
Boiling Point
85 °C
CAS Common Chemistry
Melting Point
180-182 °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 | 138.13 g/mol | CAS Common Chemistry |
| 138.126 g/mol | RDKit | |
| 138.042927432 g/mol | RDKit | |
| Boiling Point | 85 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=NC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O2/c1-5-2-3-7-4-6(5)8(9)10/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JLNRJMGYBKMDGI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 180-182 °C | CAS Common Chemistry |
| Name | 4-Methyl-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 | 1.2982199999999997 | RDKit |
| Molar Refractivity | 35.628400000000006 | RDKit |
