Showing Metabocard for phthalate (BASm0001003)
| Common Name | Phthalate |
|---|---|
| Description | Not Available |
| Structure | |
| Molecular Formula | C8H4O4 |
| Average Mass | 164.11700 |
| Monoisotopic Mass | 164.01206 |
| IUPAC Name | benzene-1,2-dicarboxylic acid |
| Traditional Name | Phthalic acid |
| CAS Registry Number | Not Available |
| SMILES | O=C([O-])c1ccccc1C(=O)[O-] |
| InChI Identifier | InChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)/p-2 |
| InChI Key | XNGIFLGASWRNHJ-UHFFFAOYSA-L |
| CHEBI ID | CHEBI:17563 |
| MiMeDB ID | MMDBc0054638 |
| State | Expected Solid |
| Water Solubility | 3.12e+00 g/l |
| logP | 1.22 |
| logS | -1.73 |
| pKa (Strongest Acidic) | 2.94 |
| pKa (Strongest Basic) | Not Available |
| Hydrogen Acceptor Count | 4 |
| Hydrogen Donor Count | 2 |
| Polar Surface Area | 74.6 Ų |
| Rotatable Bond Count | 2 |
| Physiological Charge | -2 |
| Formal Charge | 0 |
| Refractivity | 40.57 m³·mol⁻¹ |
| Polarizability | 14.95 |