KAY
Summary
| Name: | 4-methylbenzene-1,2-dicarboxylic acid |
| Formula: | C9 H8 O4 |
| Formal charge: | 0 |
| Formula weight: | 180.157 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-methylbenzene-1,2-dicarboxylic acid |
| OpenEye OEToolkits | 2.0.6 | 4-methylphthalic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(c1cc(C)ccc1C(O)=O)(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C9H8O4/c1-5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13) |
| InChIKey | InChI | 1.03 | CWJJAFQCTXFSTA-UHFFFAOYSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | Cc1ccc(C(O)=O)c(c1)C(O)=O |
| SMILES | CACTVS | 3.385 | Cc1ccc(C(O)=O)c(c1)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | Cc1ccc(c(c1)C(=O)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | Cc1ccc(c(c1)C(=O)O)C(=O)O |
