4-methoxybenzene-1,3-dicarbaldehyde

• ChemBase ID: 84703
• Molecular Formular: C9H8O3
• Molecular Mass: 164.15802
• Monoisotopic Mass: 164.04734412
• SMILES: O=Cc1c(ccc(c1)C=O)OC
• Canonical SMILES: O=Cc1cc(C=O)ccc1OC
• InChI: InChI=1S/C9H8O3/c1-12-9-3-2-7(5-10)4-8(9)6-11/h2-6H,1H3
• InChIKey: RYIGSDDWQGKRMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxybenzene-1,3-dicarbaldehyde
• IUPAC Traditional name: 4-methoxybenzene-1,3-dicarbaldehyde
• Synonyms: 4-Methoxyisophthalaldehyde

Database IDs

• MDL Number: MFCD01313778
• PubChem SID: 162071819
• PubChem CID: 2794861

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2405792
• LogD (pH = 7.4): 1.2405792
• Log P: 1.2405792
• Molar Refractivity: 45.6892 cm^3
• Polarizability: 16.649967 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant