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Dunnite
CAS: 131-74-8 | C6H6N4O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
131-74-8
Molecular Formula:
C6H6N4O7
Molecular Mass:
246.14 g/mol
Names and Synonyms:
Dunnite
Phenol, 2,4,6-trinitro-, ammonium salt (1:1)
Obeline picrate
Picric acid, ammonium salt
Phenol, 2,4,6-trinitro-, ammonium salt
Ammonium picrate
Picratol
Explosive D
Identifiers:
SMILES:
N.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChI:
InChI=1S/C6H3N3O7.H3N/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;/h1-2,10H;1H3
Key Properties
Boiling Point
423 °C
CAS Common Chemistry
Melting Point
277-282 °C (decomp)
CAS Common Chemistry
Density
1.72 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 | 246.14 g/mol | CAS Common Chemistry |
| 246.135 g/mol | RDKit | |
| 246.023648532 g/mol | RDKit | |
| Density | 1.72 g/cm³ | CAS Common Chemistry |
| 1.72 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dunnite | CAS Common Chemistry |
| Boiling Point | 423 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=C(C(O)=C(C1)N(=O)=O)N(=O)=O.N | CAS Common Chemistry |
| InChI | InChI=1S/C6H3N3O7.H3N/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16;/h1-2,10H;1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PADMMUFPGNGRGI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 277-282 °C (decomp) | CAS Common Chemistry |
| Name | Ammonium picrate | CAS Common Chemistry |
| Dunnite | CAS Common Chemistry | |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 184.64999999999998 Ų | RDKit |
| LogP | 1.2787999999999997 | RDKit |
| Molar Refractivity | 53.0921 | RDKit |
