1. Primary Information
| English name: | Benzoic acid-13C7 |
| CAS No.: | 222412-89-7 |
| Molecular formula: | C7H6O2 |
| Molecular weight: | 129.070 g/mol |
| SMILES: | C1=CC=C(C=C1)C(=O)O |
| Structural class: | |
| Other identifiers: |
- |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 100mg | - | 18960 | 2-8°C | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
(1,2,3,4,5,6-13C6)cyclohexatrienecarboxylic acid
4.2 InChI
InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/i1+1,2+1,3+1,4+1,5+1,6+1,7+1
4.3 InChIKey
WPYMKLBDIGXBTP-BNUYUSEDSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(=O)O
4.5 Isomeric SMILES
[13CH]1=[13CH][13CH]=[13C]([13CH]=[13CH]1)[13C](=O)O
4.6 SDF file
Coming soon
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
Coming soon
5.4 Infrared spectroscopy (IR)
Coming soon
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
Coming soon
