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4-(4-Nitrobenzyl)Pyridine
CAS: 1083-48-3 | C12H10N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1083-48-3
Molecular Formula:
C12H10N2O2
Molecular Mass:
214.22 g/mol
Names and Synonyms:
4-(4-Nitrobenzyl)Pyridine
Pyridine, 4-[(4-nitrophenyl)methyl]-
Pyridine, 4-(p-nitrobenzyl)-
4-[(4-Nitrophenyl)methyl]pyridine
γ-(p-Nitrobenzyl)pyridine
4-(p-Nitrobenzyl)pyridine
4-(4-Nitrobenzyl)pyridine
γ-(4-Nitrobenzyl)pyridine
4-(4′-Nitrobenzyl)pyridine
NSC 83591
Identifiers:
SMILES:
O=[N+]([O-])c1ccc(Cc2ccncc2)cc1
InChI:
InChI=1S/C12H10N2O2/c15-14(16)12-3-1-10(2-4-12)9-11-5-7-13-8-6-11/h1-8H,9H2
Key Properties
Melting Point
70-72 °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 | 214.22 g/mol | CAS Common Chemistry |
| 214.22400000000002 g/mol | RDKit | |
| 214.07422756 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1)CC=2C=CN=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H10N2O2/c15-14(16)12-3-1-10(2-4-12)9-11-5-7-13-8-6-11/h1-8H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MNHKUCBXXMFQDM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70-72 °C | CAS Common Chemistry |
| Name | 4-(4-Nitrobenzyl)pyridine | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 56.03 Ų | RDKit |
| LogP | 2.5806000000000004 | RDKit |
| Molar Refractivity | 60.13940000000003 | RDKit |
