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1,3,5-Trinitrobenzene
CAS: 99-35-4 | C6H3N3O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99-35-4
Molecular Formula:
C6H3N3O6
Molecular Mass:
213.11 g/mol
Names and Synonyms:
1,3,5-Trinitrobenzene
Benzene, 1,3,5-trinitro-
1,3,5-Trinitrobenzene
s-Trinitrobenzene
2,4,6-Trinitrobenzene
Trinitrobenzene
TNB
sym-Trinitrobenzene
TNB (nitro compound)
NSC 36931
Identifiers:
SMILES:
O=[N+]([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChI:
InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H
Key Properties
Boiling Point
315 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
122.5 °C
CAS Common Chemistry
Density
1.76 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 | 213.11 g/mol | CAS Common Chemistry |
| 213.105 g/mol | RDKit | |
| 213.002184816 g/mol | RDKit | |
| Density | 1.76 g/cm³ | CAS Common Chemistry |
| 1.76 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,3,5-Trinitrobenzene | CAS Common Chemistry |
| Boiling Point | 315 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=C(C=C(C1)N(=O)=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=UATJOMSPNYCXIX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 122.5 °C | CAS Common Chemistry |
| Name | 1,3,5-Trinitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 129.42000000000002 Ų | RDKit |
| LogP | 1.4111999999999998 | RDKit |
| Molar Refractivity | 46.40520000000001 | RDKit |
