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Molecule
Hexanitrodiphenylamine
CAS: 131-73-7 · C12H5N7O12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 131-73-7
- Molecular Formula
- C12H5N7O12
- Molecular Mass
- 439.21 g/mol
Identifiers
CAS Registry Number
131-73-7
SMILES
O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChI Key
CBCIHIVRDWLAME-UHFFFAOYSA-N
InChI
InChI=1S/C12H5N7O12/c20-14(21)5-1-7(16(24)25)11(8(2-5)17(26)27)13-12-9(18(28)29)3-6(15(22)23)4-10(12)19(30)31/h1-4,13H
Names and Synonyms
- Hexanitrodiphenylamine Common Name
- Benzenamine, 2,4,6-trinitro-N-(2,4,6-trinitrophenyl)- Synonym
- Diphenylamine, 2,2′,4,4′,6,6′-hexanitro- Synonym
- 2,4,6-Trinitro-N-(2,4,6-trinitrophenyl)benzenamine Synonym
- Dipicrylamine Synonym
- 2,4,6,2′,4′,6′-Hexanitrodiphenylamine Synonym
- Hexamine (potassium reagent) Synonym
- Hexyl Synonym
- 2,2′,4,4′,6,6′-Hexanitrodiphenylamine Synonym
- Hexyl (reagent) Synonym
- Bis(2,4,6-trinitrophenyl)amine Synonym
- Hexanitrodiphenylamine Synonym
- Hexamine Synonym
- NSC 1786 Synonym
- N,N-Bis(2,4,6-Trinitrophenyl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 439.21 g/mol | CAS Common Chemistry |
| 439.2090000000002 g/mol | RDKit | |
| 439.209 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hexanitrodiphenylamine | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=C(C(NC=2C(=CC(=CC2N(=O)=O)N(=O)=O)N(=O)=O)=C(C1)N(=O)=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C12H5N7O12/c20-14(21)5-1-7(16(24)25)11(8(2-5)17(26)27)13-12-9(18(28)29)3-6(15(22)23)4-10(12)19(30)31/h1-4,13H | CAS Common Chemistry |
| InChI Key | InChIKey=CBCIHIVRDWLAME-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 244 °C (decomp) | CAS Common Chemistry |
| Name | Dipicrylamine | CAS Common Chemistry |
| Heavy Atom Count | 31 | RDKit |
| Hydrogen Bond Acceptors | 13 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 270.86999999999995 Ų | RDKit |
| 270.87 Ų | RDKit | |
| LogP | 2.8794000000000013 | RDKit |
| 2.8794 | RDKit | |
| Molar Refractivity | 96.0931 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 438.99961859999996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 439.21 g/mol. Edit any field — others recompute live.
