4,8-dimethoxynaphthalene-1-carbaldehyde

• ChemBase ID: 17818
• Molecular Formular: C13H12O3
• Molecular Mass: 216.23258
• Monoisotopic Mass: 216.07864424
• SMILES: c12c(c(ccc1C=O)OC)cccc2OC
• Canonical SMILES: O=Cc1ccc(c2c1c(OC)ccc2)OC
• InChI: InChI=1S/C13H12O3/c1-15-11-7-6-9(8-14)13-10(11)4-3-5-12(13)16-2/h3-8H,1-2H3
• InChIKey: QPWMJXDYPQFBAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,8-dimethoxynaphthalene-1-carbaldehyde
• IUPAC Traditional name: 4,8-dimethoxynaphthalene-1-carbaldehyde
• Synonyms: 4,8-Dimethoxy-naphthalene-1-carbaldehyde; 4,8-dimethoxy-1-naphthaldehyde

Database IDs

• CAS Number: 69833-11-0
• MDL Number: MFCD00967522
• PubChem SID: 160981125
• PubChem CID: 612187

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3598824
• LogD (pH = 7.4): 2.3598824
• Log P: 2.3598824
• Molar Refractivity: 62.0186 cm^3
• Polarizability: 24.780027 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false