Back to Search
Styphnic Acid
CAS: 82-71-3 | C6H3N3O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
82-71-3
Molecular Formula:
C6H3N3O8
Molecular Mass:
245.10 g/mol
Names and Synonyms:
Styphnic Acid
1,3-Benzenediol, 2,4,6-trinitro-
Styphnic acid
Resorcinol, 2,4,6-trinitro-
2,4,6-Trinitro-1,3-benzenediol
2,4-Dihydroxy-1,3,5-trinitrobenzene
2,4,6-Trinitroresorcinol
3-Hydroxy-2,4,6-trinitrophenol
1,3-Dihydroxy-2,4,6-trinitrobenzene
NSC 36932
Identifiers:
SMILES:
O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O
InChI:
InChI=1S/C6H3N3O8/c10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17/h1,10-11H
Key Properties
Melting Point
175.5 °C
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 | 245.10 g/mol | CAS Common Chemistry |
| 245.10299999999998 g/mol | RDKit | |
| 244.99201405600002 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Styphnic_acid | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=C(C(O)=C(C1O)N(=O)=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H3N3O8/c10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17/h1,10-11H | CAS Common Chemistry |
| InChI Key | InChIKey=IXHMHWIBCIYOAZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 175.5 °C | CAS Common Chemistry |
| Name | Styphnic acid | 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 | 169.88 Ų | RDKit |
| LogP | 0.8223999999999994 | RDKit |
| Molar Refractivity | 49.7348 | RDKit |
