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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 Weight:
222.117 g/mol
Names and Synonyms:
Rdx
1,3,5-Triazine, hexahydro-1,3,5-trinitro-
Cyclonite
Cyclotrimethylenenitramine
Cyclotrimethylenetrinitramine
Hexahydro-1,3,5-trinitro-s-triazine
Hexogen
RDX
1,3,5-Trinitro-1,3,5-triazacyclohexane
Hexogen (explosive)
Trimethylenetrinitramine
Hexogen 5W
1,3,5-Trinitrohexahydro-s-triazine
1,3,5-Triaza-1,3,5-trinitrocyclohexane
1,3,5-Trinitroperhydro-1,3,5-triazine
1,3,5-Trinitrohexahydro-1,3,5-triazine
PBX(AF) 108
PBXW 108(E)
PE 4
CX 84A
PE 4 (explosive)
PBX-L 3
PBX-L 5
PBX-MC
PBX-MVF
PBXN 107A
Hexahydro-1,3,5-trinitro-1,3,5-s-triazine
V 29
V 29 (propellant)
PBX-B 2238
PBXN 108
PBXN(AF) 108
PBX-C 117
CPX 301
TS 1
PHX 34
PBX-W 108
TS 1 (propellant)
PBXN 6
PBXN 107
PBXN 201
PBX 9407
Composition A 3
A 3
A 3 (explosive)
PBXN 8
PMW 8
A-IX 1
Giekfol
Heksoflen
NSC 312447
A-IX 2
PBXC 116
CH 6
CH 6 (explosive)
Hexomax
s-Triazine, hexahydro-1,3,5-trinitro-
Hexahydro-1,3,5-trinitro-1,3,5-triazine
T4
Identifiers:
SMILES:
O=[N+]([O-])N1CN([N+](=O)[O-])CN([N+](=O)[O-])C1
InChI:
InChI=1S/C3H6N6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 222.12 g/mol | Legacy Database |
| density | 1.82 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/RDX None | Legacy Database |
| cas-canonical-smile | O=N(=O)N1CN(N(=O)=O)CN(N(=O)=O)C1 None | Legacy Database |
| cas-density | 1.82 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H6N6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=XTFIVUDBNACUBN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 205-206 °C None | Legacy Database |
| cas-name | RDX None | Legacy Database |
| wikipedia-name | RDX None | Legacy Database |
| LogP | -1.6463999999999996 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 222.117 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 222.034881912 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 15 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 6 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 139.14000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.10120000000001 | RDKit |
