3-hydroxybenzene-1,2-dicarboxylic acid

• ChemBase ID: 117133
• Molecular Formular: C8H6O5
• Molecular Mass: 182.13024
• Monoisotopic Mass: 182.02152329
• SMILES: c1(c(C(=O)O)cccc1O)C(=O)O
• Canonical SMILES: OC(=O)c1c(O)cccc1C(=O)O
• InChI: InChI=1S/C8H6O5/c9-5-3-1-2-4(7(10)11)6(5)8(12)13/h1-3,9H,(H,10,11)(H,12,13)
• InChIKey: MNUOZFHYBCRUOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxybenzene-1,2-dicarboxylic acid
• IUPAC Traditional name: 3-hydroxybenzene-1,2-dicarboxylic acid
• Synonyms: 3-hydroxyphthalic acid

Database IDs

• MDL Number: MFCD17000078
• PubChem SID: 162102397
• PubChem CID: 69039

CALCULATED PROPERTIES

• Acid pKa: 1.9227355
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.2119555
• LogD (pH = 7.4): -4.231032
• Log P: 1.6348463
• Molar Refractivity: 42.5513 cm^3
• Polarizability: 15.77102 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.948

Product Information

• Purity: 95+%