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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:
452.30 g/mol
Names and Synonyms:
1,3-Benzenediol, 2,4,6-Trinitro-, Lead(2+) Salt (1:1)
1,3-Benzenediol, 2,4,6-trinitro-, lead(2+) salt (1:1)
Resorcinol, 2,4,6-trinitro-, lead(2+) salt (1:1)
2,4-Dioxa-3-plumbabicyclo[3.3.1]nona-1(9),5,7-triene, 3,3-didehydro-6,8,9-trinitro-
Lead, [styphnato(2-)]-
Lead styphnate
Lead tricinate
Tricinat
Lead trinitroresorcinate
Identifiers:
SMILES:
O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1O.[Pb]
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;
Key Properties
Density
0.99-1.11 g/cm3
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 | 452.30 g/mol | CAS Common Chemistry |
| 452.303 g/mol | RDKit | |
| 452.96866615600004 g/mol | RDKit | |
| 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 |
| 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 |
| LogP | 0.4415999999999994 | RDKit |
| Molar Refractivity | 55.4888 | RDKit |
