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Molecule
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
Identifiers
CAS Registry Number
82-71-3
SMILES
O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O
InChI Key
IXHMHWIBCIYOAZ-UHFFFAOYSA-N
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
Names and Synonyms
- Styphnic Acid Synonym
- 1,3-Benzenediol, 2,4,6-trinitro- Synonym
- Styphnic acid Synonym
- Resorcinol, 2,4,6-trinitro- Synonym
- 2,4,6-Trinitro-1,3-benzenediol Synonym
- 2,4-Dihydroxy-1,3,5-trinitrobenzene Synonym
- 2,4,6-Trinitroresorcinol Synonym
- 3-Hydroxy-2,4,6-trinitrophenol Synonym
- 1,3-Dihydroxy-2,4,6-trinitrobenzene Synonym
- NSC 36932 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.10 g/mol | CAS Common Chemistry |
| 245.10299999999998 g/mol | RDKit | |
| 245.103 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 |
| 155.36 Ų | chempirical lib | |
| LogP | 0.8223999999999994 | RDKit |
| 0.8224 | RDKit | |
| Molar Refractivity | 49.7348 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 244.99201405600002 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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
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MW = 245.10 g/mol. Edit any field — others recompute live.
