1. Primary Information
| English name: | Pentachloronitrobenzene-13C6 |
| CAS No.: | 362044-64-2 |
| Molecular formula: | C6Cl5NO2 |
| Molecular weight: | 301.3 g/mol |
| SMILES: | C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-] |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 1mg | - | 3120 | -20°C | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
1,2,3,4,5-pentachloro-6-nitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
4.2 InChI
InChI=1S/C6Cl5NO2/c7-1-2(8)4(10)6(12(13)14)5(11)3(1)9/i1+1,2+1,3+1,4+1,5+1,6+1
4.3 InChIKey
LKPLKUMXSAEKID-IDEBNGHGSA-N
4.4 Canonical SMILES
C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-]
4.5 Isomeric SMILES
[13C]1(=[13C]([13C](=[13C]([13C](=[13C]1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-]
4.6 SDF file
Coming soon
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
Coming soon
5.2 1H nuclear magnetic resonance (1H NMR)
Coming soon
5.3 Mass spectrometry (MS)
Coming soon
5.4 Infrared spectroscopy (IR)
Coming soon
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
Coming soon
