1. Primary Information
| English name: | Isophthalic acid |
| CAS No.: | 121-91-5 |
| Molecular formula: | C8H6O4 |
| Molecular weight: | 166.13 g/mol |
| SMILES: | C1=CC(=CC(=C1)C(=O)O)C(=O)O |
| Structural class: | |
| Other identifiers: |
isophthalate isophthalate, calcium (1:1)salt isophthalate, copper (+2) salt isophthalate, copper (+2) salt (1:1) isophthalate, disodium salt |
2. Suppliers & Pricing
| Supplier | Pack size | Purity | Price (CNY) | Storage conditions | Lead time | Notes |
| Kehua Intelligence | 1g | HPLC≥99% | 504 | 2-8℃ | in stock | - |
| Kehua Intelligence | 100g | 99% | 22 | 2-8℃ | in stock | - |
| Kehua Intelligence | 500g | 99% | 40 | 2-8℃ | in stock | - |
3. Structures
3.1 2D structure
3.2 3D structure
4. International Nomenclature & Identifiers
4.1 IUPAC Name
benzene-1,3-dicarboxylic acid
4.2 InChI
InChI=1S/C8H6O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)(H,11,12)
4.3 InChIKey
QQVIHTHCMHWDBS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)C(=O)O)C(=O)O
4.5 Isomeric SMILES
-
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
