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Rdx
CAS: 121-82-4 | C3H6N6O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 121-82-4
- Molecular Formula
- C3H6N6O6
- Molecular Mass
- 222.12 g/mol
Identifiers
CAS Registry Number
121-82-4
SMILES
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])C1
InChI Key
XTFIVUDBNACUBN-UHFFFAOYSA-N
InChI
InChI=1S/C3H6N6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H2
Names and Synonyms
- Rdx Synonym
- 1,3,5-Triazine, hexahydro-1,3,5-trinitro- Synonym
- Cyclonite Synonym
- Cyclotrimethylenenitramine Synonym
- Cyclotrimethylenetrinitramine Synonym
- Hexahydro-1,3,5-trinitro-s-triazine Synonym
- Hexogen Synonym
- RDX Synonym
- 1,3,5-Trinitro-1,3,5-triazacyclohexane Synonym
- Hexogen (explosive) Synonym
- Trimethylenetrinitramine Synonym
- Hexogen 5W Synonym
- 1,3,5-Trinitrohexahydro-s-triazine Synonym
- 1,3,5-Triaza-1,3,5-trinitrocyclohexane Synonym
- 1,3,5-Trinitroperhydro-1,3,5-triazine Synonym
- 1,3,5-Trinitrohexahydro-1,3,5-triazine Synonym
- PBX(AF) 108 Synonym
- PBXW 108(E) Synonym
- PE 4 Synonym
- CX 84A Synonym
- PE 4 (explosive) Synonym
- PBX-L 3 Synonym
- PBX-L 5 Synonym
- PBX-MC Synonym
- PBX-MVF Synonym
- PBXN 107A Synonym
- Hexahydro-1,3,5-trinitro-1,3,5-s-triazine Synonym
- V 29 Synonym
- V 29 (propellant) Synonym
- PBX-B 2238 Synonym
- PBXN 108 Synonym
- PBXN(AF) 108 Synonym
- PBX-C 117 Synonym
- CPX 301 Synonym
- TS 1 Synonym
- PHX 34 Synonym
- PBX-W 108 Synonym
- TS 1 (propellant) Synonym
- PBXN 6 Synonym
- PBXN 107 Synonym
- PBXN 201 Synonym
- PBX 9407 Synonym
- Composition A 3 Synonym
- A 3 Synonym
- A 3 (explosive) Synonym
- PBXN 8 Synonym
- PMW 8 Synonym
- A-IX 1 Synonym
- Giekfol Synonym
- Heksoflen Synonym
- NSC 312447 Synonym
- A-IX 2 Synonym
- PBXC 116 Synonym
- CH 6 Synonym
- CH 6 (explosive) Synonym
- Hexomax Synonym
- s-Triazine, hexahydro-1,3,5-trinitro- Synonym
- Hexahydro-1,3,5-trinitro-1,3,5-triazine Synonym
- T4 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.12 g/mol | CAS Common Chemistry |
| 222.117 g/mol | RDKit | |
| Density | 1.82 g/cm³ | CAS Common Chemistry |
| 1.82 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/RDX | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)N1CN(N(=O)=O)CN(N(=O)=O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H6N6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XTFIVUDBNACUBN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 205-206 °C | CAS Common Chemistry |
| Name | RDX | 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 | 0 | RDKit |
| Topological Polar Surface Area | 139.14000000000001 Ų | RDKit |
| 139.14 Ų | RDKit | |
| LogP | -1.6463999999999996 | RDKit |
| -1.6464 | RDKit | |
| Molar Refractivity | 41.10120000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 222.034881912 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
