2,6-dimethylbenzene-1,4-dicarboxylic acid

• ChemBase ID: 290072
• Molecular Formular: C10H10O4
• Molecular Mass: 194.184
• Monoisotopic Mass: 194.0579088
• SMILES: O=C(O)c1c(C)cc(C(=O)O)cc1C
• Canonical SMILES: OC(=O)c1cc(C)c(c(c1)C)C(=O)O
• InChI: InChI=1S/C10H10O4/c1-5-3-7(9(11)12)4-6(2)8(5)10(13)14/h3-4H,1-2H3,(H,11,12)(H,13,14)
• InChIKey: SIQYOFNSIZEILQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethylbenzene-1,4-dicarboxylic acid
• IUPAC Traditional name: 2,6-dimethylbenzene-1,4-dicarboxylic acid
• Synonyms: 2,6-Dimethylterephthalic acid

Database IDs

• CAS Number: 80238-12-6
• PubChem SID: 180675603
• PubChem CID: 246594

CALCULATED PROPERTIES

• Acid pKa: 3.191447
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0462178
• LogD (pH = 7.4): -3.9886098
• Log P: 2.3152544
• Molar Refractivity: 50.6528 cm^3
• Polarizability: 18.58175 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%