2,3-dihydroxynaphthalene-1,4-dicarbaldehyde

• ChemBase ID: 294121
• Molecular Formular: C12H8O4
• Molecular Mass: 216.18952
• Monoisotopic Mass: 216.04225874
• SMILES: O=Cc1c2ccccc2c(C=O)c(O)c1O
• Canonical SMILES: O=Cc1c(O)c(O)c(c2c1cccc2)C=O
• InChI: InChI=1S/C12H8O4/c13-5-9-7-3-1-2-4-8(7)10(6-14)12(16)11(9)15/h1-6,15-16H
• InChIKey: NJAASVGCSYYWPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydroxynaphthalene-1,4-dicarbaldehyde
• IUPAC Traditional name: 2,3-dihydroxynaphthalene-1,4-dicarbaldehyde
• Synonyms: 2,3-Dihydroxynaphthalene-1,4-dicarbaldehyde

Database IDs

• CAS Number: 103860-60-2
• PubChem SID: 180679652
• PubChem CID: 27282156

CALCULATED PROPERTIES

• Acid pKa: 7.6579847
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0776148
• LogD (pH = 7.4): 2.891724
• Log P: 3.0805967
• Molar Refractivity: 59.638 cm^3
• Polarizability: 22.836124 Å^3
• Polar Surface Area: 74.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%