2-hydroxy-4,6-dimethoxybenzene-1,3-dicarbaldehyde

• ChemBase ID: 74759
• Molecular Formular: C10H10O5
• Molecular Mass: 210.1834
• Monoisotopic Mass: 210.05282342
• SMILES: Oc1c(c(cc(c1C=O)OC)OC)C=O
• Canonical SMILES: COc1cc(OC)c(c(c1C=O)O)C=O
• InChI: InChI=1S/C10H10O5/c1-14-8-3-9(15-2)7(5-12)10(13)6(8)4-11/h3-5,13H,1-2H3
• InChIKey: KMBLGUFRZSQVSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4,6-dimethoxybenzene-1,3-dicarbaldehyde
• IUPAC Traditional name: 2-hydroxy-4,6-dimethoxybenzene-1,3-dicarbaldehyde
• Synonyms: 2,6-Diformyl-3,5-dimethoxyphenol 98%; 2-Hydroxy-4,6-dimethoxyisophthalaldehyde; 2,6-DIFORMYL-3,5-DIMETHOXYPHENOL

Database IDs

• CAS Number: 125666-65-1
• MDL Number: MFCD01632212
• PubChem SID: 162039677
• PubChem CID: 2773377

CALCULATED PROPERTIES

• Acid pKa: 7.393222
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0738776
• LogD (pH = 7.4): 1.7791119
• Log P: 2.0793426
• Molar Refractivity: 54.1333 cm^3
• Polarizability: 19.857353 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214-218°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%