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Molecule
1,3,5-Trinitrobenzene
CAS: 99-35-4 · C6H3N3O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 99-35-4
- Molecular Formula
- C6H3N3O6
- Molecular Mass
- 213.11 g/mol
Identifiers
CAS Registry Number
99-35-4
SMILES
O=[N+]([O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChI Key
UATJOMSPNYCXIX-UHFFFAOYSA-N
InChI
InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H
Names and Synonyms
- 1,3,5-Trinitrobenzene Systematic Name
- Benzene, 1,3,5-trinitro- Synonym
- 1,3,5-Trinitrobenzene Synonym
- s-Trinitrobenzene Synonym
- 2,4,6-Trinitrobenzene Synonym
- Trinitrobenzene Synonym
- TNB Synonym
- sym-Trinitrobenzene Synonym
- TNB (nitro compound) Synonym
- NSC 36931 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.11 g/mol | CAS Common Chemistry |
| 213.105 g/mol | RDKit | |
| Density | 1.76 g/cm³ | CAS Common Chemistry |
| 1.76 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1,3,5-Trinitrobenzene | 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 |
| 129.42 Ų | RDKit | |
| LogP | 1.4111999999999998 | RDKit |
| 1.4112 | RDKit | |
| Molar Refractivity | 46.40520000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 213.002184816 g/mol | RDKit |
| Boiling Point | 315 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 213.11 g/mol; density = 1.760 g/mL. Edit any field — others recompute live.
