2-(3,4-dihydroxyphenyl)acetaldehyde

• ChemBase ID: 125351
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: Oc1ccc(CC=O)cc1O
• Canonical SMILES: O=CCc1ccc(c(c1)O)O
• InChI: InChI=1S/C8H8O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,4-5,10-11H,3H2
• InChIKey: IADQVXRMSNIUEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dihydroxyphenyl)acetaldehyde
• IUPAC Systematic name: 2-(3,4-Dihydroxyphenyl)acetaldehyde
• IUPAC Traditional name: dopal
• Synonyms: 3,4-Dihydroxyphenylacetaldehyde

Database IDs

• CAS Number: 5707-55-1
• PubChem SID: 162219701
• PubChem CID: 119219
• CHEBI ID: 27978
• Chemspider ID: 106504
• KEGG ID: C04043
• MeSH Name: 3,4-dihydroxyphenylacetaldehyde
• Wikipedia Title: 3,4-Dihydroxyphenylacetaldehyde

CALCULATED PROPERTIES

• Acid pKa: 9.273193
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8451745
• LogD (pH = 7.4): 0.8395082
• Log P: 0.8452472
• Molar Refractivity: 40.402 cm^3
• Polarizability: 15.311076 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 351°C
• Density: 1.306 g/mL