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Molecule
1,3-Benzenediol, 2,4,6-Trinitro-, Lead(2+) Salt (1:1)
CAS: 63918-97-8 · C6H3N3O8Pb
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 63918-97-8
- Molecular Formula
- C6H3N3O8Pb
- Molecular Mass
- 452.303 g/mol
Identifiers
CAS Registry Number
63918-97-8
SMILES
O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O.[Pb]
InChI Key
YZCHFQSDYVAZMI-UHFFFAOYSA-N
InChI
InChI=1S/C6H3N3O8.Pb/c10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17;/h1,10-11H;
Names and Synonyms
- 1,3-Benzenediol, 2,4,6-Trinitro-, Lead(2+) Salt (1:1) Systematic Name
- 1,3-Benzenediol, 2,4,6-trinitro-, lead(2+) salt (1:1) Synonym
- Resorcinol, 2,4,6-trinitro-, lead(2+) salt (1:1) Synonym
- 2,4-Dioxa-3-plumbabicyclo[3.3.1]nona-1(9),5,7-triene, 3,3-didehydro-6,8,9-trinitro- Synonym
- Lead, [styphnato(2-)]- Synonym
- Lead styphnate Synonym
- Lead tricinate Synonym
- Tricinat Synonym
- Lead trinitroresorcinate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | [Pb].O=N(=O)C=1C=C(C(O)=C(C1O)N(=O)=O)N(=O)=O | CAS Common Chemistry |
| Density | 0.99-1.11 g/cm3 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3N3O8.Pb/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=YZCHFQSDYVAZMI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Benzenediol, 2,4,6-trinitro-, lead(2+) salt (1:1) | CAS Common Chemistry |
| Molecular Mass | 452.303 g/mol | RDKit |
| 452.96866615600004 g/mol | RDKit | |
| 454.319 g/mol | chempirical lib | |
| Heavy Atom Count | 18 | 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 | 0.4415999999999994 | RDKit |
| 0.4416 | RDKit | |
| Molar Refractivity | 55.4888 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 452.30 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 452.30 g/mol. Edit any field — others recompute live.
