Back to Search
Molecule
2,4,6-Trinitroaniline
CAS: 489-98-5 · C6H4N4O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 489-98-5
- Molecular Formula
- C6H4N4O6
- Molecular Mass
- 228.12 g/mol
Identifiers
CAS Registry Number
489-98-5
SMILES
Nc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI Key
IAHOUQOWMXVMEH-UHFFFAOYSA-N
InChI
InChI=1S/C6H4N4O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H,7H2
Names and Synonyms
- 2,4,6-Trinitroaniline Synonym
- Benzenamine, 2,4,6-trinitro- Synonym
- Picramide Synonym
- Aniline, 2,4,6-trinitro- Synonym
- 2,4,6-Trinitrobenzenamine Synonym
- 2,4,6-Trinitroaniline Synonym
- MATB (explosive) Synonym
- MATB Synonym
- 1-Amino-2,4,6-trinitrobenzene Synonym
- TNA Synonym
- NSC 4860 Synonym
- 2,4,6-Trinitrophenylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 228.12 g/mol | CAS Common Chemistry |
| 228.11999999999998 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2,4,6-Trinitroaniline | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=C(C(N)=C(C1)N(=O)=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H4N4O6/c7-6-4(9(13)14)1-3(8(11)12)2-5(6)10(15)16/h1-2H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IAHOUQOWMXVMEH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 193.5 °C | CAS Common Chemistry |
| Name | Picramide | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 155.44000000000003 Ų | RDKit |
| 155.44 Ų | RDKit | |
| 140.92 Ų | chempirical lib | |
| LogP | 0.9933999999999998 | RDKit |
| 0.9934 | RDKit | |
| Molar Refractivity | 50.8176 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 228.013083848 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.
External Resources
Convert
Quick conversion
MW = 228.12 g/mol. Edit any field — others recompute live.
