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1,3-Dinitrobenzene
CAS: 99-65-0 | C6H4N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99-65-0
Molecular Formula:
C6H4N2O4
Molecular Mass:
168.11 g/mol
Names and Synonyms:
1,3-Dinitrobenzene
Benzene, 1,3-dinitro-
Benzene, m-dinitro-
1,3-Dinitrobenzene
m-Dinitrobenzene
DNB
Meta-dinitrobenzene
m-Dinitrobenzene
NSC 7189
DNB (explosive)
Identifiers:
SMILES:
O=[N+]([O-])c1cccc([N+](=O)[O-])c1
InChI:
InChI=1S/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H
Key Properties
Boiling Point
302.8 °C @ Press: 770 Torr
CAS Common Chemistry
Melting Point
89-90 °C
CAS Common Chemistry
Density
1.58 g/cm³
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 | 168.11 g/mol | CAS Common Chemistry |
| 168.10799999999998 g/mol | RDKit | |
| 168.017106608 g/mol | RDKit | |
| Density | 1.58 g/cm³ | CAS Common Chemistry |
| 1.575 g/cm3 @ Temp: 18 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,3-Dinitrobenzene | CAS Common Chemistry |
| Boiling Point | 302.8 °C @ Press: 770 Torr | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=CC(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=WDCYWAQPCXBPJA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89-90 °C | CAS Common Chemistry |
| Name | 1,3-Dinitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.28 Ų | RDKit |
| LogP | 1.503 | RDKit |
| Molar Refractivity | 39.75080000000001 | RDKit |
