3,6-dihydroxybenzene-1,2-dicarboxylic acid

• ChemBase ID: 796572
• Molecular Formular: C8H6O6
• Molecular Mass: 198.12964
• Monoisotopic Mass: 198.01643791
• SMILES: OC(=O)c1c(ccc(c1C(=O)O)O)O
• Canonical SMILES: OC(=O)c1c(O)ccc(c1C(=O)O)O
• InChI: InChI=1S/C8H6O6/c9-3-1-2-4(10)6(8(13)14)5(3)7(11)12/h1-2,9-10H,(H,11,12)(H,13,14)
• InChIKey: UDKMUSGWGWZJBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dihydroxybenzene-1,2-dicarboxylic acid
• IUPAC Traditional name: 3,6-dihydroxybenzene-1,2-dicarboxylic acid
• Synonyms: 3,6-Dihydroxyphthalic acid

Database IDs

• CAS Number: 3786-46-7

CALCULATED PROPERTIES

• Acid pKa: 1.4123343
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.957082
• LogD (pH = 7.4): -4.709118
• Log P: 1.981281
• Molar Refractivity: 44.5322 cm^3
• Polarizability: 16.470854 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%